Np mrd loader

Showing NP-Card for Julibroside III (NP0083133)

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Record Information
Version1.0
Created at2022-04-29 04:10:18 UTC
Updated at2022-04-29 04:10:18 UTC
NP-MRD IDNP0083133
Secondary Accession NumbersNone
Natural Product Identification
Common NameJulibroside III
DescriptionN-[(2R,3R,4R,5S,6R)-2-{[(3S,4aR,6aR,6bS,8R,8aR,10S,12aS,14aR,14bR)-8a-({[(2R,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6S)-5-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-10-{[(2E,6S)-6-{[(2S,3R,4R,5S,6R)-5-{[(2E,6S)-2,6-dimethyl-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}octa-2,7-dienoyl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-2,6-dimethylocta-2,7-dienoyl]oxy}-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-6-({[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-4,5-dihydroxyoxan-3-yl]ethanimidic acid belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Julibroside III is found in Albizia julibrissin . It was first documented in 2022 (PMID: 35501128). Based on a literature review a significant number of articles have been published on N-[(2R,3R,4R,5S,6R)-2-{[(3S,4aR,6aR,6bS,8R,8aR,10S,12aS,14aR,14bR)-8a-({[(2R,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6S)-5-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-10-{[(2E,6S)-6-{[(2S,3R,4R,5S,6R)-5-{[(2E,6S)-2,6-dimethyl-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}octa-2,7-dienoyl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-2,6-dimethylocta-2,7-dienoyl]oxy}-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-6-({[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-4,5-dihydroxyoxan-3-yl]ethanimidic acid (PMID: 35501127) (PMID: 35501126) (PMID: 35501125) (PMID: 35501124) (PMID: 35501123) (PMID: 35501122).
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0083133 (Julibroside III)


  Mrv1652304292206102D          

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M  END
Download

3D MOL for NP0083133 (Julibroside III)

     RDKit          3D

318331  0  0  0  0  0  0  0  0999 V2000
   -0.2483    8.9030   -5.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5377    7.5166   -1.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6956    6.6363   -1.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9239    7.1106   -1.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0083133 (Julibroside III)


  Mrv1652304292206102D          

153166  0  0  1  0            999 V2000
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    3.1895    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    8.2717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6257    2.6619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6882    1.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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103108  1  0  0  0  0
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110116  1  0  0  0  0
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149151  1  0  0  0  0
 24152  1  1  0  0  0
  1153  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0083133

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1O[C@H](O[C@@](C)(CC\C=C(/C)C(=O)O[C@@H]2[C@@H](C)O[C@@H](O[C@@](C)(CC\C=C(/C)C(=O)O[C@H]3C[C@@]4([C@H](O)C[C@]5(C)C(=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8O[C@H](CO[C@@H]9O[C@H](C)[C@H](O)[C@H](O)[C@H]9O[C@@H]9OC[C@@H](O)[C@H](O)[C@H]9O)[C@@H](O)[C@H](O)[C@H]8NC(C)=O)C(C)(C)[C@@H]7CC[C@@]56C)[C@@H]4CC3(C)C)C(=O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4O[C@@H](CO)[C@H](O)[C@H]4O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)C=C)[C@H](O)[C@H]2O)C=C)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C104H165NO48/c1-19-99(14,152-92-77(128)69(120)61(112)43(5)136-92)30-22-24-42(4)86(132)146-80-45(7)139-93(78(129)73(80)124)153-100(15,20-2)29-21-23-41(3)85(131)144-59-35-104(96(133)151-95-84(72(123)65(116)52(37-107)142-95)150-91-79(130)82(148-90-76(127)70(121)64(115)51(36-106)140-90)81(46(8)138-91)147-89-75(126)66(117)53(38-108)141-89)49(33-97(59,10)11)48-25-26-56-101(16)31-28-58(98(12,13)55(101)27-32-102(56,17)103(48,18)34-57(104)111)145-87-60(105-47(9)109)68(119)67(118)54(143-87)40-135-94-83(71(122)62(113)44(6)137-94)149-88-74(125)63(114)50(110)39-134-88/h19-20,23-25,43-46,49-84,87-95,106-108,110-130H,1-2,21-22,26-40H2,3-18H3,(H,105,109)/b41-23+,42-24+/t43-,44-,45-,46+,49+,50-,51-,52-,53+,54-,55+,56-,57-,58+,59+,60-,61-,62+,63+,64-,65-,66+,67-,68-,69+,70+,71+,72+,73-,74-,75-,76-,77-,78-,79-,80-,81+,82+,83-,84-,87+,88+,89+,90+,91+,92-,93+,94-,95-,99-,100-,101+,102-,103-,104-/m1/s1

> <INCHI_KEY>
SQDOTVKCGLZBJK-NYMOMOQBSA-N

> <FORMULA>
C104H165NO48

> <MOLECULAR_WEIGHT>
2197.423

> <EXACT_MASS>
2196.050106077

> <JCHEM_ACCEPTOR_COUNT>
45

> <JCHEM_ATOM_COUNT>
318

> <JCHEM_AVERAGE_POLARIZABILITY>
227.34112055498832

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
25

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6S)-5-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl (3S,4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4R,5S,6R)-6-({[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3-acetamido-4,5-dihydroxyoxan-2-yl]oxy}-3-{[(2E,6S)-6-{[(2S,3R,4R,5S,6R)-5-{[(2E,6S)-2,6-dimethyl-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}octa-2,7-dienoyl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-2,6-dimethylocta-2,7-dienoyl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
-1.6672883829999967

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
14

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.880562682483921

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.512707045929792

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6915747035102955

> <JCHEM_POLAR_SURFACE_AREA>
750.4300000000004

> <JCHEM_REFRACTIVITY>
518.2577999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6S)-5-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl (3S,4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4R,5S,6R)-6-({[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3-acetamido-4,5-dihydroxyoxan-2-yl]oxy}-3-{[(2E,6S)-6-{[(2S,3R,4R,5S,6R)-5-{[(2E,6S)-2,6-dimethyl-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}octa-2,7-dienoyl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-2,6-dimethylocta-2,7-dienoyl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0083133 (Julibroside III)

Download
PDB for NP0083133 (Julibroside III)
HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0      13.654  -9.899   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      14.424  -8.566   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      13.654  -7.232   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.114  -7.232   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.344  -8.566   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.114  -9.899   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      11.344 -11.233   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       9.804  -8.566   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      11.344  -5.898   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       9.804  -5.898   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       9.034  -7.232   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       7.494  -7.232   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.724  -5.898   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.494  -4.565   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.034  -4.565   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       9.804  -3.231   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       6.724  -3.231   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       5.184  -5.898   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      14.424  -5.898   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      13.654  -4.565   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.424  -3.231   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.964  -3.231   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      16.734  -4.565   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      16.734  -1.897   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.964  -0.564   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.424  -0.564   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      13.654  -1.897   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      13.654   0.770   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.397   3.643   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.650   2.920   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -1.746   0.770   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -2.516   2.104   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -1.746   3.437   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -4.056   2.104   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -4.826   0.770   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -6.366   0.770   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -7.136  -0.564   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -8.676  -0.564   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -10.216  -0.564   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -10.986   0.770   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      -8.676  -2.104   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0     -10.010  -2.874   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0     -11.344  -2.104   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0     -12.677  -2.874   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0     -12.677  -4.414   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0     -14.011  -5.184   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0     -14.011  -6.724   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0     -12.677  -7.494   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0     -15.345  -7.494   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0     -15.345  -9.034   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0     -16.678  -9.804   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0     -16.678 -11.344   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0     -18.012 -12.114   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0     -17.242 -13.447   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0     -15.702 -13.447   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0     -19.346 -12.884   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0     -19.346 -14.424   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0     -18.012 -15.194   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0     -18.012 -16.734   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0     -19.346 -17.504   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0     -20.679 -16.734   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0     -20.679 -15.194   0.000  0.00  0.00           C+0
HETATM   85  O   UNK     0     -22.013 -14.424   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0     -22.013 -17.504   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0     -19.346 -19.044   0.000  0.00  0.00           O+0
HETATM   88  C   UNK     0     -16.678 -17.504   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0     -18.782 -10.780   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0     -16.678  -6.724   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0     -11.344  -5.184   0.000  0.00  0.00           C+0
HETATM   92  O   UNK     0     -11.344  -6.724   0.000  0.00  0.00           O+0
HETATM   93  C   UNK     0     -10.010  -4.414   0.000  0.00  0.00           C+0
HETATM   94  O   UNK     0      -8.676  -5.184   0.000  0.00  0.00           O+0
HETATM   95  C   UNK     0     -14.011  -2.104   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0      -8.676   0.976   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0      -4.826   3.437   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0       0.510  -2.103   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0      -0.742  -1.380   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0       1.334   3.437   0.000  0.00  0.00           C+0
HETATM  101  O   UNK     0       2.104   4.771   0.000  0.00  0.00           O+0
HETATM  102  O   UNK     0      -0.206   3.437   0.000  0.00  0.00           O+0
HETATM  103  C   UNK     0      -0.976   4.771   0.000  0.00  0.00           C+0
HETATM  104  O   UNK     0      -2.516   4.771   0.000  0.00  0.00           O+0
HETATM  105  C   UNK     0      -3.286   6.105   0.000  0.00  0.00           C+0
HETATM  106  C   UNK     0      -2.516   7.438   0.000  0.00  0.00           C+0
HETATM  107  C   UNK     0      -0.976   7.438   0.000  0.00  0.00           C+0
HETATM  108  C   UNK     0      -0.206   6.105   0.000  0.00  0.00           C+0
HETATM  109  O   UNK     0       1.334   6.105   0.000  0.00  0.00           O+0
HETATM  110  C   UNK     0       2.104   7.438   0.000  0.00  0.00           C+0
HETATM  111  C   UNK     0       3.644   7.438   0.000  0.00  0.00           C+0
HETATM  112  O   UNK     0       4.414   6.105   0.000  0.00  0.00           O+0
HETATM  113  C   UNK     0       4.414   8.772   0.000  0.00  0.00           C+0
HETATM  114  C   UNK     0       3.644  10.106   0.000  0.00  0.00           C+0
HETATM  115  C   UNK     0       2.104  10.106   0.000  0.00  0.00           C+0
HETATM  116  O   UNK     0       1.334   8.772   0.000  0.00  0.00           O+0
HETATM  117  C   UNK     0       1.334  11.439   0.000  0.00  0.00           C+0
HETATM  118  O   UNK     0       4.414  11.439   0.000  0.00  0.00           O+0
HETATM  119  C   UNK     0       3.644  12.773   0.000  0.00  0.00           C+0
HETATM  120  O   UNK     0       2.112  12.934   0.000  0.00  0.00           O+0
HETATM  121  C   UNK     0       1.792  14.440   0.000  0.00  0.00           C+0
HETATM  122  C   UNK     0       3.126  15.210   0.000  0.00  0.00           C+0
HETATM  123  C   UNK     0       4.270  14.180   0.000  0.00  0.00           C+0
HETATM  124  O   UNK     0       5.604  14.950   0.000  0.00  0.00           O+0
HETATM  125  O   UNK     0       3.287  16.742   0.000  0.00  0.00           O+0
HETATM  126  C   UNK     0       0.385  15.067   0.000  0.00  0.00           C+0
HETATM  127  O   UNK     0       0.224  16.598   0.000  0.00  0.00           O+0
HETATM  128  O   UNK     0       5.954   8.772   0.000  0.00  0.00           O+0
HETATM  129  C   UNK     0       6.724  10.106   0.000  0.00  0.00           C+0
HETATM  130  O   UNK     0       5.954  11.439   0.000  0.00  0.00           O+0
HETATM  131  C   UNK     0       6.724  12.773   0.000  0.00  0.00           C+0
HETATM  132  C   UNK     0       8.264  12.773   0.000  0.00  0.00           C+0
HETATM  133  C   UNK     0       9.034  11.439   0.000  0.00  0.00           C+0
HETATM  134  C   UNK     0       8.264  10.106   0.000  0.00  0.00           C+0
HETATM  135  O   UNK     0       9.034   8.772   0.000  0.00  0.00           O+0
HETATM  136  O   UNK     0      10.574  11.439   0.000  0.00  0.00           O+0
HETATM  137  O   UNK     0       9.034  14.107   0.000  0.00  0.00           O+0
HETATM  138  C   UNK     0       5.954  14.107   0.000  0.00  0.00           C+0
HETATM  139  O   UNK     0       6.724  15.440   0.000  0.00  0.00           O+0
HETATM  140  O   UNK     0      -0.206   8.772   0.000  0.00  0.00           O+0
HETATM  141  O   UNK     0      -3.286   8.772   0.000  0.00  0.00           O+0
HETATM  142  C   UNK     0      -4.826   6.105   0.000  0.00  0.00           C+0
HETATM  143  O   UNK     0      -5.596   7.438   0.000  0.00  0.00           O+0
HETATM  144  O   UNK     0       3.035   4.969   0.000  0.00  0.00           O+0
HETATM  145  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM  146  C   UNK     0       6.885   3.635   0.000  0.00  0.00           C+0
HETATM  147  C   UNK     0       8.264  -0.564   0.000  0.00  0.00           C+0
HETATM  148  N   UNK     0      16.734   0.770   0.000  0.00  0.00           N+0
HETATM  149  C   UNK     0      18.274   0.770   0.000  0.00  0.00           C+0
HETATM  150  O   UNK     0      19.044  -0.564   0.000  0.00  0.00           O+0
HETATM  151  C   UNK     0      19.044   2.104   0.000  0.00  0.00           C+0
HETATM  152  O   UNK     0      18.274  -1.897   0.000  0.00  0.00           O+0
HETATM  153  C   UNK     0      14.424 -11.233   0.000  0.00  0.00           C+0
CONECT    1    2    6  153                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   19                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    5                                                            
CONECT    9    4   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14   10   16                                                  
CONECT   16   15                                                            
CONECT   17   14                                                            
CONECT   18   13                                                            
CONECT   19    3   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   27                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25  152                                                  
CONECT   25   24   26  148                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   21                                                       
CONECT   28   26   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   40  147                                             
CONECT   33   32   34   37                                                  
CONECT   34   33   29   35   36                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   33   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   44  146                                             
CONECT   40   39   32   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   48                                                  
CONECT   44   43   39   45  145                                             
CONECT   45   44   46                                                       
CONECT   46   45   47  144                                                  
CONECT   47   46   48   52  100                                             
CONECT   48   47   43   49                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   98   99                                             
CONECT   51   50   52   53                                                  
CONECT   52   51   47                                                       
CONECT   53   51   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   97                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61   63   96                                             
CONECT   61   60   62                                                       
CONECT   62   61                                                            
CONECT   63   60   64                                                       
CONECT   64   63   65   93                                                  
CONECT   65   64   66                                                       
CONECT   66   65   67   95                                                  
CONECT   67   66   68   91                                                  
CONECT   68   67   69                                                       
CONECT   69   68   70   71                                                  
CONECT   70   69                                                            
CONECT   71   69   72   90                                                  
CONECT   72   71   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73   75                                                       
CONECT   75   74   76   78   89                                             
CONECT   76   75   77                                                       
CONECT   77   76                                                            
CONECT   78   75   79                                                       
CONECT   79   78   80   84                                                  
CONECT   80   79   81                                                       
CONECT   81   80   82   88                                                  
CONECT   82   81   83   87                                                  
CONECT   83   82   84   86                                                  
CONECT   84   83   79   85                                                  
CONECT   85   84                                                            
CONECT   86   83                                                            
CONECT   87   82                                                            
CONECT   88   81                                                            
CONECT   89   75                                                            
CONECT   90   71                                                            
CONECT   91   67   92   93                                                  
CONECT   92   91                                                            
CONECT   93   91   64   94                                                  
CONECT   94   93                                                            
CONECT   95   66                                                            
CONECT   96   60                                                            
CONECT   97   56                                                            
CONECT   98   50                                                            
CONECT   99   50                                                            
CONECT  100   47  101  102                                                  
CONECT  101  100                                                            
CONECT  102  100  103                                                       
CONECT  103  102  104  108                                                  
CONECT  104  103  105                                                       
CONECT  105  104  106  142                                                  
CONECT  106  105  107  141                                                  
CONECT  107  106  108  140                                                  
CONECT  108  107  103  109                                                  
CONECT  109  108  110                                                       
CONECT  110  109  111  116                                                  
CONECT  111  110  112  113                                                  
CONECT  112  111                                                            
CONECT  113  111  114  128                                                  
CONECT  114  113  115  118                                                  
CONECT  115  114  116  117                                                  
CONECT  116  115  110                                                       
CONECT  117  115                                                            
CONECT  118  114  119                                                       
CONECT  119  118  120  123                                                  
CONECT  120  119  121                                                       
CONECT  121  120  122  126                                                  
CONECT  122  121  123  125                                                  
CONECT  123  122  119  124                                                  
CONECT  124  123                                                            
CONECT  125  122                                                            
CONECT  126  121  127                                                       
CONECT  127  126                                                            
CONECT  128  113  129                                                       
CONECT  129  128  130  134                                                  
CONECT  130  129  131                                                       
CONECT  131  130  132  138                                                  
CONECT  132  131  133  137                                                  
CONECT  133  132  134  136                                                  
CONECT  134  133  129  135                                                  
CONECT  135  134                                                            
CONECT  136  133                                                            
CONECT  137  132                                                            
CONECT  138  131  139                                                       
CONECT  139  138                                                            
CONECT  140  107                                                            
CONECT  141  106                                                            
CONECT  142  105  143                                                       
CONECT  143  142                                                            
CONECT  144   46                                                            
CONECT  145   44                                                            
CONECT  146   39                                                            
CONECT  147   32                                                            
CONECT  148   25  149                                                       
CONECT  149  148  150  151                                                  
CONECT  150  149                                                            
CONECT  151  149                                                            
CONECT  152   24                                                            
CONECT  153    1                                                            
MASTER        0    0    0    0    0    0    0    0  153    0  332    0
END

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3D PDB for NP0083133 (Julibroside III)
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SMILES for NP0083133 (Julibroside III)
C[C@H]1O[C@H](O[C@@](C)(CC\C=C(/C)C(=O)O[C@@H]2[C@@H](C)O[C@@H](O[C@@](C)(CC\C=C(/C)C(=O)O[C@H]3C[C@@]4([C@H](O)C[C@]5(C)C(=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8O[C@H](CO[C@@H]9O[C@H](C)[C@H](O)[C@H](O)[C@H]9O[C@@H]9OC[C@@H](O)[C@H](O)[C@H]9O)[C@@H](O)[C@H](O)[C@H]8NC(C)=O)C(C)(C)[C@@H]7CC[C@@]56C)[C@@H]4CC3(C)C)C(=O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4O[C@@H](CO)[C@H](O)[C@H]4O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)C=C)[C@H](O)[C@H]2O)C=C)[C@H](O)[C@@H](O)[C@@H]1O
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INCHI for NP0083133 (Julibroside III)
InChI=1S/C104H165NO48/c1-19-99(14,152-92-77(128)69(120)61(112)43(5)136-92)30-22-24-42(4)86(132)146-80-45(7)139-93(78(129)73(80)124)153-100(15,20-2)29-21-23-41(3)85(131)144-59-35-104(96(133)151-95-84(72(123)65(116)52(37-107)142-95)150-91-79(130)82(148-90-76(127)70(121)64(115)51(36-106)140-90)81(46(8)138-91)147-89-75(126)66(117)53(38-108)141-89)49(33-97(59,10)11)48-25-26-56-101(16)31-28-58(98(12,13)55(101)27-32-102(56,17)103(48,18)34-57(104)111)145-87-60(105-47(9)109)68(119)67(118)54(143-87)40-135-94-83(71(122)62(113)44(6)137-94)149-88-74(125)63(114)50(110)39-134-88/h19-20,23-25,43-46,49-84,87-95,106-108,110-130H,1-2,21-22,26-40H2,3-18H3,(H,105,109)/b41-23+,42-24+/t43-,44-,45-,46+,49+,50-,51-,52-,53+,54-,55+,56-,57-,58+,59+,60-,61-,62+,63+,64-,65-,66+,67-,68-,69+,70+,71+,72+,73-,74-,75-,76-,77-,78-,79-,80-,81+,82+,83-,84-,87+,88+,89+,90+,91+,92-,93+,94-,95-,99-,100-,101+,102-,103-,104-/m1/s1
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View in JSmol
Synonyms
ValueSource
N-[(2R,3R,4R,5S,6R)-2-{[(3S,4ar,6ar,6BS,8R,8ar,10S,12as,14ar,14BR)-8a-({[(2R,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6S)-5-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-10-{[(2E,6S)-6-{[(2S,3R,4R,5S,6R)-5-{[(2E,6S)-2,6-dimethyl-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}octa-2,7-dienoyl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-2,6-dimethylocta-2,7-dienoyl]oxy}-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-6-({[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-4,5-dihydroxyoxan-3-yl]ethanimidateGenerator
Chemical FormulaC104H165NO48
Average Mass2197.4230 Da
Monoisotopic Mass2196.05011 Da
IUPAC Name(2R,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6S)-5-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl (3S,4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4R,5S,6R)-6-({[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3-acetamido-4,5-dihydroxyoxan-2-yl]oxy}-3-{[(2E,6S)-6-{[(2S,3R,4R,5S,6R)-5-{[(2E,6S)-2,6-dimethyl-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}octa-2,7-dienoyl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-2,6-dimethylocta-2,7-dienoyl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
Traditional Name(2R,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6S)-5-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl (3S,4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4R,5S,6R)-6-({[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3-acetamido-4,5-dihydroxyoxan-2-yl]oxy}-3-{[(2E,6S)-6-{[(2S,3R,4R,5S,6R)-5-{[(2E,6S)-2,6-dimethyl-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}octa-2,7-dienoyl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-2,6-dimethylocta-2,7-dienoyl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate
CAS Registry NumberNot Available
SMILES
C[C@H]1O[C@H](O[C@@](C)(CC\C=C(/C)C(=O)O[C@@H]2[C@@H](C)O[C@@H](O[C@@](C)(CC\C=C(/C)C(=O)O[C@H]3C[C@@]4([C@H](O)C[C@]5(C)C(=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8O[C@H](CO[C@@H]9O[C@H](C)[C@H](O)[C@H](O)[C@H]9O[C@@H]9OC[C@@H](O)[C@H](O)[C@H]9O)[C@@H](O)[C@H](O)[C@H]8NC(C)=O)C(C)(C)[C@@H]7CC[C@@]56C)[C@@H]4CC3(C)C)C(=O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4O[C@@H](CO)[C@H](O)[C@H]4O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)C=C)[C@H](O)[C@H]2O)C=C)[C@H](O)[C@@H](O)[C@@H]1O
InChI Identifier
InChI=1S/C104H165NO48/c1-19-99(14,152-92-77(128)69(120)61(112)43(5)136-92)30-22-24-42(4)86(132)146-80-45(7)139-93(78(129)73(80)124)153-100(15,20-2)29-21-23-41(3)85(131)144-59-35-104(96(133)151-95-84(72(123)65(116)52(37-107)142-95)150-91-79(130)82(148-90-76(127)70(121)64(115)51(36-106)140-90)81(46(8)138-91)147-89-75(126)66(117)53(38-108)141-89)49(33-97(59,10)11)48-25-26-56-101(16)31-28-58(98(12,13)55(101)27-32-102(56,17)103(48,18)34-57(104)111)145-87-60(105-47(9)109)68(119)67(118)54(143-87)40-135-94-83(71(122)62(113)44(6)137-94)149-88-74(125)63(114)50(110)39-134-88/h19-20,23-25,43-46,49-84,87-95,106-108,110-130H,1-2,21-22,26-40H2,3-18H3,(H,105,109)/b41-23+,42-24+/t43-,44-,45-,46+,49+,50-,51-,52-,53+,54-,55+,56-,57-,58+,59+,60-,61-,62+,63+,64-,65-,66+,67-,68-,69+,70+,71+,72+,73-,74-,75-,76-,77-,78-,79-,80-,81+,82+,83-,84-,87+,88+,89+,90+,91+,92-,93+,94-,95-,99-,100-,101+,102-,103-,104-/m1/s1
InChI KeySQDOTVKCGLZBJK-NYMOMOQBSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Albizia julibrissinPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane,  lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassTerpene glycosides  
Direct ParentTriterpene saponins  
Alternative Parents
Substituents
  • Triterpene saponin
    • 

  • Triterpenoid
    • 

  • Oligosaccharide
    • 

  • N-acyl-alpha-hexosamine
    • 

  • Fatty acyl glycoside
    • 

  • Alkyl glycoside
    • 

  • O-glycosyl compound
    • 

  • Glycosyl compound
    • 

  • Tricarboxylic acid or derivatives
    • 

  • Fatty acid ester
    • 

  • Beta-hydroxy acid
    • 

  • Fatty acyl
    • 

  • Oxane
    • 

  • Hydroxy acid
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Enoate ester
    • 

  • Tetrahydrofuran
    • 

  • Cyclic alcohol
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid ester
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Organic 1,3-dipolar compound
    • 

  • Propargyl-type 1,3-dipolar organic compound
    • 

  • Polyol
    • 

  • Carboxylic acid derivative
    • 

  • Carboximidic acid derivative
    • 

  • Carboximidic acid
    • 

  • Acetal
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Carbonyl group
    • 

  • Alcohol
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.47ALOGPS
logP-1.7ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)11.51ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count45ChemAxon
Hydrogen Donor Count25ChemAxon
Polar Surface Area750.43 ŲChemAxon
Rotatable Bond Count38ChemAxon
Refractivity518.26 m³·mol⁻¹ChemAxon
Polarizability227.34 ųChemAxon
Number of Rings14ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound162831362  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Booke F, Fauser D, Reims N, Bethge M: Unemployment due to the SARS-CoV-2-pandemic among people with and without severe disabilities: a difference-in-differences analysis. Occup Environ Med. 2022 May 2. pii: oemed-2021-108125. doi: 10.1136/oemed-2021-108125. [PubMed:35501128  ] 
  2. Ritonja JA, Aronson KJ, Leung M, Flaten L, Topouza DG, Duan QL, Durocher F, Tranmer JE, Bhatti P: Investigating the relationship between melatonin patterns and methylation in circadian genes among day shift and night shift workers. Occup Environ Med. 2022 May 2. pii: oemed-2021-108111. doi: 10.1136/oemed-2021-108111. [PubMed:35501127  ] 
  3. Kelly-Reif K, Bertke SJ, Samet J, Sood A, Schubauer-Berigan MK: Health burdens of uranium miners will extend beyond the radiation exposure compensation act deadline. Occup Environ Med. 2022 May 2. pii: oemed-2022-108311. doi: 10.1136/oemed-2022-108311. [PubMed:35501126  ] 
  4. Guseva Canu I, Gaillen-Guedy A, Antilla A, Charles S, Fraize-Frontier S, Luce D, McElvenny DM, Merletti F, Michel C, Pukkala E, Schubauer-Berigan MK, Straif K, Wild P, Richardson DB: Lung cancer mortality in the European cohort of titanium dioxide workers: a reanalysis of the exposure-response relationship. Occup Environ Med. 2022 May 2. pii: oemed-2021-108030. doi: 10.1136/oemed-2021-108030. [PubMed:35501125  ] 
  5. Ferrari V, Cristofani R, Cicardi ME, Tedesco B, Crippa V, Chierichetti M, Casarotto E, Cozzi M, Mina F, Galbiati M, Piccolella M, Carra S, Vaccari T, Nalbandian A, Kimonis V, Fortuna TR, Pandey UB, Gagliani MC, Cortese K, Rusmini P, Poletti A: Pathogenic variants of Valosin Containing Protein induce lysosomal damage and transcriptional activation of autophagy regulators in neuronal cells. Neuropathol Appl Neurobiol. 2022 May 2:e12818. doi: 10.1111/nan.12818. [PubMed:35501124  ] 
  6. Shraim MA, Masse-Alarie H, Salomoni SE, Hodges PW: Can training of a skilled pelvic movement change corticomotor control of back muscles? Comparison of single and paired-pulse transcranial magnetic stimulation. Eur J Neurosci. 2022 May 2. doi: 10.1111/ejn.15683. [PubMed:35501123  ] 
  7. Tupetz A, Quirici M, Sultana M, Hoque KI, Stewart KA, Landry M: Exploring the intersection of critical disability studies, humanities and global health through a case study of scarf injuries in Bangladesh. Med Humanit. 2022 Jun;48(2):169-176. doi: 10.1136/medhum-2021-012244. Epub 2022 May 2. [PubMed:35501122  ] 
  8. Chiocchia V, White IR, Salanti G: The complexity underlying treatment rankings: how to use them and what to look at. BMJ Evid Based Med. 2022 May 2. pii: bmjebm-2021-111904. doi: 10.1136/bmjebm-2021-111904. [PubMed:35501121  ] 
  9. Chang DS, Jiang Y, Kim JA, Huang S, Munoz B, Aung T, He M, Foster PJ, Friedman D: Cataract progression after Nd:YAG laser iridotomy in primary angle-closure suspect eyes. Br J Ophthalmol. 2022 May 2. pii: bjophthalmol-2021-320929. doi: 10.1136/bjophthalmol-2021-320929. [PubMed:35501120  ] 
  10. Wang AL, Lahousse L, Dahlin A, Edris A, McGeachie M, Lutz SM, Sordillo JE, Brusselle G, Lasky-Su J, Weiss ST, Iribarren C, Lu MX, Tantisira KG, Wu AC: Novel genetic variants associated with inhaled corticosteroid treatment response in older adults with asthma. Thorax. 2022 May 2. pii: thoraxjnl-2021-217674. doi: 10.1136/thoraxjnl-2021-217674. [PubMed:35501119  ]