NP-MRD: Showing NP-Card for (-)-Eranthisaponin B (NP0079907)

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Record Information

Version

1.0

Created at

2022-04-29 00:59:00 UTC

Updated at

2022-04-29 00:59:00 UTC

NP-MRD ID

NP0079907

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Eranthisaponin B

Description

(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (4aS,6aS,6bR,8aS,9R,10R,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-4-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate 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. (-)-Eranthisaponin B is found in Eranthis cilicica. It was first documented in 2022 (PMID: 35490355). Based on a literature review a significant number of articles have been published on (2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (4aS,6aS,6bR,8aS,9R,10R,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-4-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate (PMID: 35490354) (PMID: 35490353) (PMID: 35490352) (PMID: 35490351).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292202592D          

128141  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652304292202592D          

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    2.3645    7.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    7.5572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6020    8.2717    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1895    8.9862    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3645    8.9862    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9520    9.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6645   10.4151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.0270    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0079907

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](O[C@H]4[C@H](C)O[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](OC[C@H]6O[C@@H](OC(=O)[C@]78CCC(C)(C)C[C@H]7C7=CC[C@@H]9[C@@]%10(C)CC[C@@H](O[C@@H]%11OC[C@H](O[C@@H]%12O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%12O)[C@H](O)[C@H]%11O[C@@H]%11O[C@@H](C)[C@H](O)[C@@H](O)[C@H]%11O)[C@@](C)(CO)[C@H]%10CC[C@@]9(C)[C@]7(C)CC8)[C@H](O)[C@@H](O)[C@@H]6O)O[C@@H]5CO)[C@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C83H136O45/c1-28-42(88)48(94)56(102)70(114-28)125-65-34(22-85)118-68(61(107)54(65)100)111-24-36-45(91)51(97)59(105)74(120-36)124-64-30(3)116-72(63(109)53(64)99)126-66-35(23-86)119-69(62(108)55(66)101)112-25-37-46(92)52(98)60(106)75(121-37)128-77(110)83-18-16-78(4,5)20-32(83)31-10-11-40-79(6)14-13-41(80(7,27-87)39(79)12-15-82(40,9)81(31,8)17-19-83)123-76-67(127-71-57(103)49(95)43(89)29(2)115-71)47(93)38(26-113-76)122-73-58(104)50(96)44(90)33(21-84)117-73/h10,28-30,32-76,84-109H,11-27H2,1-9H3/t28-,29-,30-,32-,33+,34+,35+,36+,37+,38-,39-,40+,41+,42-,43-,44+,45+,46+,47-,48+,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-,79-,80-,81+,82+,83-/m0/s1

> <INCHI_KEY>
FJSGLUCJQAAALA-VEWRXQCBSA-N

> <FORMULA>
C83H136O45

> <MOLECULAR_WEIGHT>
1853.956

> <EXACT_MASS>
1852.835362279

> <JCHEM_ACCEPTOR_COUNT>
44

> <JCHEM_ATOM_COUNT>
264

> <JCHEM_AVERAGE_POLARIZABILITY>
189.99723974614668

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
26

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (4aS,6aS,6bR,8aS,9R,10R,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-4-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-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>
-0.17

> <JCHEM_LOGP>
-7.34962614

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
14

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.826770154773078

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.467732394774183

> <JCHEM_PKA_STRONGEST_BASIC>
-3.947547886230983

> <JCHEM_POLAR_SURFACE_AREA>
709.1900000000004

> <JCHEM_REFRACTIVITY>
416.5431999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.32e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

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      15.964  -8.566   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.424  -8.566   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.654  -7.232   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      14.424  -5.898   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      15.964  -5.898   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.734  -7.232   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      18.274  -7.232   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      16.734  -4.565   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      15.964  -3.231   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.734  -1.897   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      18.274  -1.897   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      15.964  -0.564   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.424  -0.564   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      13.654  -1.897   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      14.424  -3.231   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      13.654   0.770   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.650   2.920   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.397   3.643   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      12.757   4.366   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.510  -2.103   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.742  -1.380   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.334   3.437   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       2.104   4.771   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -0.206   3.437   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -0.976   4.771   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -0.206   6.105   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -0.976   7.438   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -2.516   7.438   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -3.286   6.105   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -2.516   4.771   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -3.286   3.437   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -4.826   6.105   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -3.286   8.772   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -0.206   8.772   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -0.976  10.106   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -0.206  11.439   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -0.976  12.773   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -0.206  14.107   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       1.334  14.107   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       2.104  12.773   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       1.334  11.439   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0       3.644  12.773   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0       4.414  11.439   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       2.104  15.440   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0       3.644  15.440   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0       4.414  14.107   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0       5.954  14.107   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       6.724  15.440   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       5.954  16.774   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       4.414  16.774   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0       3.644  18.108   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       6.724  18.108   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0       8.264  15.440   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0       9.034  16.774   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0       8.264  18.108   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0       9.034  19.442   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      10.574  19.442   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      11.344  18.108   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      10.574  16.774   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0      11.344  15.440   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      12.884  18.108   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      11.344  20.775   0.000  0.00  0.00           O+0
HETATM   85  C   UNK     0       8.264  20.775   0.000  0.00  0.00           C+0
HETATM   86  O   UNK     0       9.034  22.109   0.000  0.00  0.00           O+0
HETATM   87  C   UNK     0       8.264  23.443   0.000  0.00  0.00           C+0
HETATM   88  O   UNK     0       6.724  23.443   0.000  0.00  0.00           O+0
HETATM   89  C   UNK     0       5.954  24.776   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0       6.724  26.110   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0       8.264  26.110   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0       9.034  24.776   0.000  0.00  0.00           C+0
HETATM   93  O   UNK     0      10.574  24.776   0.000  0.00  0.00           O+0
HETATM   94  O   UNK     0       9.034  27.444   0.000  0.00  0.00           O+0
HETATM   95  O   UNK     0       5.954  27.444   0.000  0.00  0.00           O+0
HETATM   96  C   UNK     0       6.724  28.777   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0       5.954  30.111   0.000  0.00  0.00           C+0
HETATM   98  O   UNK     0       4.414  30.111   0.000  0.00  0.00           O+0
HETATM   99  C   UNK     0       6.724  31.445   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0       8.264  31.445   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0       9.034  30.111   0.000  0.00  0.00           C+0
HETATM  102  O   UNK     0       8.264  28.777   0.000  0.00  0.00           O+0
HETATM  103  C   UNK     0      10.574  30.111   0.000  0.00  0.00           C+0
HETATM  104  O   UNK     0       9.034  32.778   0.000  0.00  0.00           O+0
HETATM  105  O   UNK     0       5.954  32.778   0.000  0.00  0.00           O+0
HETATM  106  C   UNK     0       4.414  24.776   0.000  0.00  0.00           C+0
HETATM  107  O   UNK     0       3.644  26.110   0.000  0.00  0.00           O+0
HETATM  108  C   UNK     0       6.724  12.773   0.000  0.00  0.00           C+0
HETATM  109  O   UNK     0      -0.976  15.440   0.000  0.00  0.00           O+0
HETATM  110  O   UNK     0      -2.516  12.773   0.000  0.00  0.00           O+0
HETATM  111  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM  112  C   UNK     0       6.885   3.635   0.000  0.00  0.00           C+0
HETATM  113  C   UNK     0       8.264  -0.564   0.000  0.00  0.00           C+0
HETATM  114  O   UNK     0      16.734   0.770   0.000  0.00  0.00           O+0
HETATM  115  C   UNK     0      18.274   0.770   0.000  0.00  0.00           C+0
HETATM  116  O   UNK     0      19.044  -0.564   0.000  0.00  0.00           O+0
HETATM  117  C   UNK     0      20.584  -0.564   0.000  0.00  0.00           C+0
HETATM  118  C   UNK     0      21.354   0.770   0.000  0.00  0.00           C+0
HETATM  119  C   UNK     0      20.584   2.104   0.000  0.00  0.00           C+0
HETATM  120  C   UNK     0      19.044   2.104   0.000  0.00  0.00           C+0
HETATM  121  O   UNK     0      18.274   3.437   0.000  0.00  0.00           O+0
HETATM  122  O   UNK     0      21.354   3.437   0.000  0.00  0.00           O+0
HETATM  123  O   UNK     0      22.894   0.770   0.000  0.00  0.00           O+0
HETATM  124  C   UNK     0      21.354  -1.897   0.000  0.00  0.00           C+0
HETATM  125  C   UNK     0      12.114  -7.232   0.000  0.00  0.00           C+0
HETATM  126  O   UNK     0      11.344  -5.898   0.000  0.00  0.00           O+0
HETATM  127  O   UNK     0      13.654  -9.899   0.000  0.00  0.00           O+0
HETATM  128  O   UNK     0      16.734  -9.899   0.000  0.00  0.00           O+0
CONECT    1    2    6  128                                                  
CONECT    2    1    3  127                                                  
CONECT    3    2    4  125                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13  114                                                  
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14    9                                                       
CONECT   16   13   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   29  113                                             
CONECT   21   20   22   26                                                  
CONECT   22   21   17   23   24                                             
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24                                                            
CONECT   26   21   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   33  112                                             
CONECT   29   28   20   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   28   34  111                                             
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   41   44                                             
CONECT   37   36   32   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   42   43                                             
CONECT   40   39   41                                                       
CONECT   41   40   36                                                       
CONECT   42   39                                                            
CONECT   43   39                                                            
CONECT   44   36   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48   52                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   56                                                  
CONECT   50   49   51   55                                                  
CONECT   51   50   52   54                                                  
CONECT   52   51   47   53                                                  
CONECT   53   52                                                            
CONECT   54   51                                                            
CONECT   55   50                                                            
CONECT   56   49   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59   63                                                  
CONECT   59   58   60  110                                                  
CONECT   60   59   61  109                                                  
CONECT   61   60   62   66                                                  
CONECT   62   61   63   64                                                  
CONECT   63   62   58                                                       
CONECT   64   62   65                                                       
CONECT   65   64                                                            
CONECT   66   61   67                                                       
CONECT   67   66   68   72                                                  
CONECT   68   67   69                                                       
CONECT   69   68   70  108                                                  
CONECT   70   69   71   75                                                  
CONECT   71   70   72   74                                                  
CONECT   72   71   67   73                                                  
CONECT   73   72                                                            
CONECT   74   71                                                            
CONECT   75   70   76                                                       
CONECT   76   75   77   81                                                  
CONECT   77   76   78                                                       
CONECT   78   77   79   85                                                  
CONECT   79   78   80   84                                                  
CONECT   80   79   81   83                                                  
CONECT   81   80   76   82                                                  
CONECT   82   81                                                            
CONECT   83   80                                                            
CONECT   84   79                                                            
CONECT   85   78   86                                                       
CONECT   86   85   87                                                       
CONECT   87   86   88   92                                                  
CONECT   88   87   89                                                       
CONECT   89   88   90  106                                                  
CONECT   90   89   91   95                                                  
CONECT   91   90   92   94                                                  
CONECT   92   91   87   93                                                  
CONECT   93   92                                                            
CONECT   94   91                                                            
CONECT   95   90   96                                                       
CONECT   96   95   97  102                                                  
CONECT   97   96   98   99                                                  
CONECT   98   97                                                            
CONECT   99   97  100  105                                                  
CONECT  100   99  101  104                                                  
CONECT  101  100  102  103                                                  
CONECT  102  101   96                                                       
CONECT  103  101                                                            
CONECT  104  100                                                            
CONECT  105   99                                                            
CONECT  106   89  107                                                       
CONECT  107  106                                                            
CONECT  108   69                                                            
CONECT  109   60                                                            
CONECT  110   59                                                            
CONECT  111   33                                                            
CONECT  112   28                                                            
CONECT  113   20                                                            
CONECT  114   12  115                                                       
CONECT  115  114  116  120                                                  
CONECT  116  115  117                                                       
CONECT  117  116  118  124                                                  
CONECT  118  117  119  123                                                  
CONECT  119  118  120  122                                                  
CONECT  120  119  115  121                                                  
CONECT  121  120                                                            
CONECT  122  119                                                            
CONECT  123  118                                                            
CONECT  124  117                                                            
CONECT  125    3  126                                                       
CONECT  126  125                                                            
CONECT  127    2                                                            
CONECT  128    1                                                            
MASTER        0    0    0    0    0    0    0    0  128    0  282    0
END

View in JSmol

Synonyms

Value

Source

Generator

Chemical Formula

C₈₃H₁₃₆O₄₅

Average Mass

1853.9560 Da

Monoisotopic Mass

1852.83536 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](O[C@H]4[C@H](C)O[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](OC[C@H]6O[C@@H](OC(=O)[C@]78CCC(C)(C)C[C@H]7C7=CC[C@@H]9[C@@]%10(C)CC[C@@H](O[C@@H]%11OC[C@H](O[C@@H]%12O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%12O)[C@H](O)[C@H]%11O[C@@H]%11O[C@@H](C)[C@H](O)[C@@H](O)[C@H]%11O)[C@@](C)(CO)[C@H]%10CC[C@@]9(C)[C@]7(C)CC8)[C@H](O)[C@@H](O)[C@@H]6O)O[C@@H]5CO)[C@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C83H136O45/c1-28-42(88)48(94)56(102)70(114-28)125-65-34(22-85)118-68(61(107)54(65)100)111-24-36-45(91)51(97)59(105)74(120-36)124-64-30(3)116-72(63(109)53(64)99)126-66-35(23-86)119-69(62(108)55(66)101)112-25-37-46(92)52(98)60(106)75(121-37)128-77(110)83-18-16-78(4,5)20-32(83)31-10-11-40-79(6)14-13-41(80(7,27-87)39(79)12-15-82(40,9)81(31,8)17-19-83)123-76-67(127-71-57(103)49(95)43(89)29(2)115-71)47(93)38(26-113-76)122-73-58(104)50(96)44(90)33(21-84)117-73/h10,28-30,32-76,84-109H,11-27H2,1-9H3/t28-,29-,30-,32-,33+,34+,35+,36+,37+,38-,39-,40+,41+,42-,43-,44+,45+,46+,47-,48+,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-,79-,80-,81+,82+,83-/m0/s1

InChI Key

FJSGLUCJQAAALA-VEWRXQCBSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Eranthis cilicica	Plant	KNApSAcK

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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
Oligosaccharide
Steroid
O-glycosyl compound
Glycosyl compound
Oxane
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.17	ALOGPS
logP	-7.3	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	11.47	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	44	ChemAxon
Hydrogen Donor Count	26	ChemAxon
Polar Surface Area	709.19 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	416.54 m³·mol⁻¹	ChemAxon
Polarizability	190 Å³	ChemAxon
Number of Rings	14	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162922974

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Baumbusch J, Blakey EP, Carapellotti AM, Dohmen M, Fick DM, Kagan SH, Melendez-Torres GJ, Morgan BE, Munsterman E, Resnick B, Young HM: Nurses and the decade of healthy ageing: An unprecedented opportunity. Int J Older People Nurs. 2022 May;17(3):e12469. doi: 10.1111/opn.12469. [PubMed:35490355 ]
Hill NL, Bratlee-Whitaker E, Wion RK, Madrigal C, Bhargava S, Mogle J: Factors that influence the emotional impact of memory problems in older adults: A qualitative descriptive study. Int J Older People Nurs. 2022 May;17(3):e12439. doi: 10.1111/opn.12439. Epub 2021 Dec 8. [PubMed:35490354 ]
Polastri M, Loforte A, Swol J: "Racing team" or "orchestra" approach? Two different perspectives on providing care in emergency and critical settings. Artif Organs. 2022 May 1. doi: 10.1111/aor.14274. [PubMed:35490353 ]
Wei YF, Wang L, Xia ZY, Gou M, Sun ZY, Lv WF, Tang YQ: Microbial communities in crude oil phase and filter-graded aqueous phase from a Daqing oilfield after polymer flooding. J Appl Microbiol. 2022 May 1. doi: 10.1111/jam.15603. [PubMed:35490352 ]
Authors unspecified: CORRIGENDUM. Transbound Emerg Dis. 2022 May 1. doi: 10.1111/tbed.14572. [PubMed:35490351 ]

Showing NP-Card for (-)-Eranthisaponin B (NP0079907)

MOL for NP0079907 ((-)-Eranthisaponin B)

3D MOL for NP0079907 ((-)-Eranthisaponin B)

3D SDF for NP0079907 ((-)-Eranthisaponin B)

3D-SDF for NP0079907 ((-)-Eranthisaponin B)

PDB for NP0079907 ((-)-Eranthisaponin B)

3D PDB for NP0079907 ((-)-Eranthisaponin B)

SMILES for NP0079907 ((-)-Eranthisaponin B)

INCHI for NP0079907 ((-)-Eranthisaponin B)

Structure for NP0079907 ((-)-Eranthisaponin B)

3D Structure for NP0079907 ((-)-Eranthisaponin B)