Np mrd loader

Showing NP-Card for 1alpha,3beta-hydroxyimberbic acid 23-alpha-L-(3,4-diacetyl rhamnopyranos+ (NP0030721)

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Record Information
Version1.0
Created at2021-06-19 21:59:57 UTC
Updated at2021-06-29 23:58:52 UTC
NP-MRD IDNP0030721
Secondary Accession NumbersNone
Natural Product Identification
Common Name 1alpha,3beta-hydroxyimberbic acid 23-alpha-L-(3,4-diacetyl rhamnopyranos+
Provided ByJEOL DatabaseJEOL Logo
Description 1alpha,3beta-hydroxyimberbic acid 23-alpha-L-(3,4-diacetyl rhamnopyranos+ is found in Combretum imberbe. It was first documented in 2003 (Katerere, D. R., et al.).
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0030721 ( 1alpha,3beta-hydroxyimberbic acid 23-alpha-L-(3,4-diacetyl rhamnopyranos+)


  Mrv1652306192123593D          

133139  0  0  0  0            999 V2000
   -2.8097    2.2970   -3.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4390    1.7890   -4.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8561    0.5664   -4.3312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4177   -0.0637   -5.5571 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6898   -1.5758   -5.4184 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1892   -1.8670   -5.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0030721 ( 1alpha,3beta-hydroxyimberbic acid 23-alpha-L-(3,4-diacetyl rhamnopyranos+)

     RDKit          3D

133139  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

3D SDF for NP0030721 ( 1alpha,3beta-hydroxyimberbic acid 23-alpha-L-(3,4-diacetyl rhamnopyranos+)


  Mrv1652306192123593D          

133139  0  0  0  0            999 V2000
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   -4.8188    3.7955    6.3585 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8401    4.4010    8.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0441    6.0515    6.9256 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.5049    7.5536    5.1118 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5582    5.4585    3.2494 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5498    3.8978    3.1156 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3966    2.8675    2.3108 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8644    2.9581    2.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3194    3.2551    0.8173 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0186    2.2487   -0.0951 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4827    0.7907    0.0223 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0517    0.7789   -0.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5991   -2.8969   -1.3698 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0755   -3.2151   -1.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7823   -4.2193   -1.1441 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3776   -3.9527   -1.1771 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0714   -5.3037   -2.1837 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8541   -4.8082   -3.6126 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1602   -5.8983   -4.4875 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6202   -0.7078   -6.8982 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0177   -0.4722   -7.1131 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0810    0.2122   -5.7954 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2828    1.5697   -6.2811 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5321    2.5347   -5.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6657    3.8656   -6.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6372    2.3577   -4.1514 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5957   -4.4517   -3.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3456   -4.5254   -5.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3429   -2.2326   -2.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0030721

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@@]([H])(OC(=O)[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]4(C(=C([H])C([H])([H])[C@]5([H])[C@@]6(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])[C@@](C([H])([H])[H])(C([H])([H])O[C@@]7([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]7([H])O[H])[C@]6([H])C([H])([H])C([H])([H])[C@@]45C([H])([H])[H])[C@]3([H])C2([H])[H])C([H])([H])[H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C46H72O15/c1-22-32(51)33(52)34(53)39(57-22)61-40(55)42(6)16-15-41(5)17-18-44(8)26(27(41)20-42)11-12-29-45(44,9)14-13-28-43(7,30(49)19-31(50)46(28,29)10)21-56-38-35(54)37(60-25(4)48)36(23(2)58-38)59-24(3)47/h11,22-23,27-39,49-54H,12-21H2,1-10H3/t22-,23-,27+,28+,29+,30+,31+,32-,33+,34-,35-,36-,37-,38+,39-,41-,42-,43+,44-,45-,46+/m1/s1

> <INCHI_KEY>
HQBXVJDKSLYLBE-OPACFJGBSA-N

> <FORMULA>
C46H72O15

> <MOLECULAR_WEIGHT>
865.067

> <EXACT_MASS>
864.487121618

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
133

> <JCHEM_AVERAGE_POLARIZABILITY>
92.91399476916786

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl (2R,4aS,6aS,6bR,8aR,9R,10S,12S,12aR,12bS,14bR)-9-({[(2S,3R,4R,5R,6R)-4,5-bis(acetyloxy)-3-hydroxy-6-methyloxan-2-yl]oxy}methyl)-10,12-dihydroxy-2,4a,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-2-carboxylate

> <ALOGPS_LOGP>
3.86

> <JCHEM_LOGP>
2.9476242186666655

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.526112979676743

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.96635855052939

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9705145873504053

> <JCHEM_POLAR_SURFACE_AREA>
227.96999999999997

> <JCHEM_REFRACTIVITY>
216.93120000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.00e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0030721 ( 1alpha,3beta-hydroxyimberbic acid 23-alpha-L-(3,4-diacetyl rhamnopyranos+)

     RDKit          3D

133139  0  0  0  0  0  0  0  0999 V2000
   -2.8097    2.2970   -3.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4390    1.7890   -4.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6159    2.4068   -5.4724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8561    0.5664   -4.3312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4177   -0.0637   -5.5571 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6898   -1.5758   -5.4184 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1892   -1.8670   -5.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1095   -2.3312   -6.4913 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3153   -2.1765   -6.5529 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8723   -2.5969   -5.3097 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218   -3.0454   -5.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6931   -3.5454   -3.9733 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1870   -3.8955   -4.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191   -2.4476   -2.8714 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1182   -1.0959   -3.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4813    0.0082   -2.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4852   -0.2503   -0.7514 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9460   -0.0425   -0.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9956   -1.7217   -0.4632 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0045   -2.0195    1.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5689   -0.8736    1.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3244    0.3868    1.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8797    1.4160    2.5436 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6459    1.4034    2.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0418    2.1571    4.0771 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0685    1.1584    5.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4471    2.7592    3.9194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0726    2.8433    2.8688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9100    3.2457    5.1043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2172    3.8355    5.0560 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8188    3.7955    6.3585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1132    4.5738    7.3368 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8401    4.4010    8.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0441    6.0515    6.9256 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2553    6.8086    7.8471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4373    6.1782    5.5278 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5049    7.5536    5.1118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1830    5.2907    4.5311 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5582    5.4585    3.2494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0410    3.2982    4.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5498    3.8978    3.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3966    2.8675    2.3108 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8644    2.9581    2.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3194    3.2551    0.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0186    2.2487   -0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4827    0.7907    0.0223 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0517    0.7789   -0.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5991   -2.8969   -1.3698 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0755   -3.2151   -1.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7823   -4.2193   -1.1441 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3776   -3.9527   -1.1771 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0714   -5.3037   -2.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8541   -4.8082   -3.6126 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1602   -5.8983   -4.4875 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6202   -0.7078   -6.8982 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0177   -0.4722   -7.1131 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0810    0.2122   -5.7954 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2828    1.5697   -6.2811 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5321    2.5347   -5.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6657    3.8656   -6.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6372    2.3577   -4.1514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9092    2.5957   -2.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4686    3.1635   -3.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3512    1.5251   -2.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9875    0.3213   -6.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3004   -1.9420   -4.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7034   -1.3619   -4.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6445   -1.5519   -6.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3671   -2.9443   -5.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6738   -2.8320   -7.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2914   -3.8555   -6.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8711   -2.2399   -5.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7964   -2.9971   -4.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5957   -4.4517   -3.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3456   -4.5254   -5.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3429   -2.2326   -2.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0082   -0.7951   -4.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4564    0.1058   -2.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0235   -0.0467    0.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4508   -1.1240    2.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3227    1.0825    3.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0030721 ( 1alpha,3beta-hydroxyimberbic acid 23-alpha-L-(3,4-diacetyl rhamnopyranos+)

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.810   2.297  -3.072  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.439   1.789  -4.432  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.616   2.407  -5.472  0.00  0.00           O+0
HETATM    4  O   UNK     0      -1.856   0.566  -4.331  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.418  -0.064  -5.557  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.690  -1.576  -5.418  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.189  -1.867  -5.425  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.109  -2.331  -6.491  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.315  -2.176  -6.553  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.872  -2.597  -5.310  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.222  -3.045  -5.381  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.693  -3.545  -3.973  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.187  -3.896  -4.144  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.419  -2.448  -2.871  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.118  -1.096  -3.126  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.481   0.008  -2.282  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.485  -0.250  -0.751  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.946  -0.043  -0.252  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.996  -1.722  -0.463  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.005  -2.019   1.051  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.569  -0.874   1.915  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.324   0.387   1.501  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.880   1.416   2.544  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.646   1.403   2.775  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.042   2.157   4.077  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.069   1.158   5.251  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.447   2.759   3.919  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.073   2.843   2.869  0.00  0.00           O+0
HETATM   29  O   UNK     0      -2.910   3.246   5.104  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.217   3.836   5.056  0.00  0.00           C+0
HETATM   31  O   UNK     0      -4.819   3.796   6.359  0.00  0.00           O+0
HETATM   32  C   UNK     0      -4.113   4.574   7.337  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.840   4.401   8.667  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.044   6.051   6.926  0.00  0.00           C+0
HETATM   35  O   UNK     0      -3.255   6.809   7.847  0.00  0.00           O+0
HETATM   36  C   UNK     0      -3.437   6.178   5.528  0.00  0.00           C+0
HETATM   37  O   UNK     0      -3.505   7.554   5.112  0.00  0.00           O+0
HETATM   38  C   UNK     0      -4.183   5.291   4.531  0.00  0.00           C+0
HETATM   39  O   UNK     0      -3.558   5.458   3.249  0.00  0.00           O+0
HETATM   40  C   UNK     0      -0.041   3.298   4.391  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.550   3.898   3.116  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.397   2.868   2.311  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.864   2.958   2.797  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.319   3.255   0.817  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.019   2.249  -0.095  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.483   0.791   0.022  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.052   0.779  -0.598  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.599  -2.897  -1.370  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.075  -3.215  -1.014  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.782  -4.219  -1.144  0.00  0.00           C+0
HETATM   51  O   UNK     0       0.378  -3.953  -1.177  0.00  0.00           O+0
HETATM   52  C   UNK     0       2.071  -5.304  -2.184  0.00  0.00           C+0
HETATM   53  C   UNK     0       1.854  -4.808  -3.613  0.00  0.00           C+0
HETATM   54  O   UNK     0       2.160  -5.898  -4.487  0.00  0.00           O+0
HETATM   55  C   UNK     0       0.620  -0.708  -6.898  0.00  0.00           C+0
HETATM   56  O   UNK     0       2.018  -0.472  -7.113  0.00  0.00           O+0
HETATM   57  C   UNK     0       0.081   0.212  -5.795  0.00  0.00           C+0
HETATM   58  O   UNK     0       0.283   1.570  -6.281  0.00  0.00           O+0
HETATM   59  C   UNK     0       0.532   2.535  -5.356  0.00  0.00           C+0
HETATM   60  C   UNK     0       0.666   3.866  -6.029  0.00  0.00           C+0
HETATM   61  O   UNK     0       0.637   2.358  -4.151  0.00  0.00           O+0
HETATM   62  H   UNK     0      -1.909   2.596  -2.531  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.469   3.163  -3.178  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.351   1.525  -2.519  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.988   0.321  -6.414  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.300  -1.942  -4.459  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.703  -1.362  -4.602  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.644  -1.552  -6.370  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.367  -2.944  -5.335  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.674  -2.832  -7.355  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.291  -3.856  -6.117  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.871  -2.240  -5.732  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.796  -2.997  -4.285  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.596  -4.452  -3.301  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.346  -4.525  -5.028  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.343  -2.233  -2.967  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.008  -0.795  -4.173  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.194  -1.144  -2.944  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.456   0.106  -2.646  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.976   0.959  -2.512  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.364   0.905  -0.607  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.634  -0.797  -0.623  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.024  -0.047   0.839  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.935  -1.711  -0.738  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.338  -2.864   1.260  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.998  -2.312   1.399  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.451  -1.124   2.968  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.323   1.083   3.495  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.026   0.374   2.812  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.135   1.864   1.912  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.119   0.620   5.341  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.249   1.663   6.207  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.865   0.417   5.119  0.00  0.00           H+0
HETATM   94  H   UNK     0      -4.863   3.229   4.410  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.101   4.168   7.463  0.00  0.00           H+0
HETATM   96  H   UNK     0      -4.334   4.935   9.476  0.00  0.00           H+0
HETATM   97  H   UNK     0      -5.872   4.762   8.598  0.00  0.00           H+0
HETATM   98  H   UNK     0      -4.897   3.340   8.934  0.00  0.00           H+0
HETATM   99  H   UNK     0      -5.049   6.492   6.923  0.00  0.00           H+0
HETATM  100  H   UNK     0      -3.135   7.681   7.421  0.00  0.00           H+0
HETATM  101  H   UNK     0      -2.369   5.931   5.548  0.00  0.00           H+0
HETATM  102  H   UNK     0      -3.305   7.535   4.153  0.00  0.00           H+0
HETATM  103  H   UNK     0      -5.211   5.661   4.428  0.00  0.00           H+0
HETATM  104  H   UNK     0      -3.694   4.634   2.735  0.00  0.00           H+0
HETATM  105  H   UNK     0      -0.523   4.098   4.966  0.00  0.00           H+0
HETATM  106  H   UNK     0       0.777   2.928   5.022  0.00  0.00           H+0
HETATM  107  H   UNK     0       1.159   4.774   3.371  0.00  0.00           H+0
HETATM  108  H   UNK     0      -0.278   4.280   2.504  0.00  0.00           H+0
HETATM  109  H   UNK     0       3.297   3.938   2.565  0.00  0.00           H+0
HETATM  110  H   UNK     0       3.501   2.196   2.337  0.00  0.00           H+0
HETATM  111  H   UNK     0       2.930   2.819   3.882  0.00  0.00           H+0
HETATM  112  H   UNK     0       1.777   4.242   0.667  0.00  0.00           H+0
HETATM  113  H   UNK     0       0.275   3.366   0.503  0.00  0.00           H+0
HETATM  114  H   UNK     0       1.920   2.597  -1.131  0.00  0.00           H+0
HETATM  115  H   UNK     0       3.084   2.305   0.134  0.00  0.00           H+0
HETATM  116  H   UNK     0      -0.417  -0.208  -0.573  0.00  0.00           H+0
HETATM  117  H   UNK     0       0.048   1.131  -1.632  0.00  0.00           H+0
HETATM  118  H   UNK     0      -0.635   1.446  -0.074  0.00  0.00           H+0
HETATM  119  H   UNK     0       4.296  -3.064   0.045  0.00  0.00           H+0
HETATM  120  H   UNK     0       4.339  -4.259  -1.198  0.00  0.00           H+0
HETATM  121  H   UNK     0       4.794  -2.624  -1.583  0.00  0.00           H+0
HETATM  122  H   UNK     0       2.003  -4.621  -0.148  0.00  0.00           H+0
HETATM  123  H   UNK     0      -0.085  -4.773  -0.932  0.00  0.00           H+0
HETATM  124  H   UNK     0       1.402  -6.159  -2.016  0.00  0.00           H+0
HETATM  125  H   UNK     0       3.080  -5.715  -2.072  0.00  0.00           H+0
HETATM  126  H   UNK     0       0.784  -4.595  -3.732  0.00  0.00           H+0
HETATM  127  H   UNK     0       1.566  -5.821  -5.255  0.00  0.00           H+0
HETATM  128  H   UNK     0       0.121  -0.456  -7.843  0.00  0.00           H+0
HETATM  129  H   UNK     0       2.119   0.492  -7.220  0.00  0.00           H+0
HETATM  130  H   UNK     0       0.662   0.071  -4.878  0.00  0.00           H+0
HETATM  131  H   UNK     0       1.517   3.850  -6.715  0.00  0.00           H+0
HETATM  132  H   UNK     0       0.838   4.638  -5.274  0.00  0.00           H+0
HETATM  133  H   UNK     0      -0.256   4.104  -6.565  0.00  0.00           H+0
CONECT    1    2   62   63   64                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5   57    6    4   65                                             
CONECT    6    5    8    7   66                                             
CONECT    7    6   67   68   69                                             
CONECT    8    6    9                                                       
CONECT    9   55    8   10   70                                             
CONECT   10   11    9                                                       
CONECT   11   12   10   71   72                                             
CONECT   12   13   53   14   11                                             
CONECT   13   12   73   74   75                                             
CONECT   14   12   48   15   76                                             
CONECT   15   14   16   77   78                                             
CONECT   16   17   15   79   80                                             
CONECT   17   16   19   46   18                                             
CONECT   18   17   81   82   83                                             
CONECT   19   17   20   48   84                                             
CONECT   20   19   21   85   86                                             
CONECT   21   22   20   87                                                  
CONECT   22   21   46   23                                                  
CONECT   23   22   42   24   88                                             
CONECT   24   23   25   89   90                                             
CONECT   25   40   24   26   27                                             
CONECT   26   25   91   92   93                                             
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   38   31   29   94                                             
CONECT   31   32   30                                                       
CONECT   32   34   31   33   95                                             
CONECT   33   32   96   97   98                                             
CONECT   34   35   36   32   99                                             
CONECT   35   34  100                                                       
CONECT   36   37   38   34  101                                             
CONECT   37   36  102                                                       
CONECT   38   39   30   36  103                                             
CONECT   39   38  104                                                       
CONECT   40   41   25  105  106                                             
CONECT   41   42   40  107  108                                             
CONECT   42   44   23   41   43                                             
CONECT   43   42  109  110  111                                             
CONECT   44   45   42  112  113                                             
CONECT   45   46   44  114  115                                             
CONECT   46   17   22   45   47                                             
CONECT   47   46  116  117  118                                             
CONECT   48   49   50   14   19                                             
CONECT   49   48  119  120  121                                             
CONECT   50   52   51   48  122                                             
CONECT   51   50  123                                                       
CONECT   52   53   50  124  125                                             
CONECT   53   54   52   12  126                                             
CONECT   54   53  127                                                       
CONECT   55    9   57   56  128                                             
CONECT   56   55  129                                                       
CONECT   57   55    5   58  130                                             
CONECT   58   57   59                                                       
CONECT   59   58   60   61                                                  
CONECT   60   59  131  132  133                                             
CONECT   61   59                                                            
CONECT   62    1                                                            
CONECT   63    1                                                            
CONECT   64    1                                                            
CONECT   65    5                                                            
CONECT   66    6                                                            
CONECT   67    7                                                            
CONECT   68    7                                                            
CONECT   69    7                                                            
CONECT   70    9                                                            
CONECT   71   11                                                            
CONECT   72   11                                                            
CONECT   73   13                                                            
CONECT   74   13                                                            
CONECT   75   13                                                            
CONECT   76   14                                                            
CONECT   77   15                                                            
CONECT   78   15                                                            
CONECT   79   16                                                            
CONECT   80   16                                                            
CONECT   81   18                                                            
CONECT   82   18                                                            
CONECT   83   18                                                            
CONECT   84   19                                                            
CONECT   85   20                                                            
CONECT   86   20                                                            
CONECT   87   21                                                            
CONECT   88   23                                                            
CONECT   89   24                                                            
CONECT   90   24                                                            
CONECT   91   26                                                            
CONECT   92   26                                                            
CONECT   93   26                                                            
CONECT   94   30                                                            
CONECT   95   32                                                            
CONECT   96   33                                                            
CONECT   97   33                                                            
CONECT   98   33                                                            
CONECT   99   34                                                            
CONECT  100   35                                                            
CONECT  101   36                                                            
CONECT  102   37                                                            
CONECT  103   38                                                            
CONECT  104   39                                                            
CONECT  105   40                                                            
CONECT  106   40                                                            
CONECT  107   41                                                            
CONECT  108   41                                                            
CONECT  109   43                                                            
CONECT  110   43                                                            
CONECT  111   43                                                            
CONECT  112   44                                                            
CONECT  113   44                                                            
CONECT  114   45                                                            
CONECT  115   45                                                            
CONECT  116   47                                                            
CONECT  117   47                                                            
CONECT  118   47                                                            
CONECT  119   49                                                            
CONECT  120   49                                                            
CONECT  121   49                                                            
CONECT  122   50                                                            
CONECT  123   51                                                            
CONECT  124   52                                                            
CONECT  125   52                                                            
CONECT  126   53                                                            
CONECT  127   54                                                            
CONECT  128   55                                                            
CONECT  129   56                                                            
CONECT  130   57                                                            
CONECT  131   60                                                            
CONECT  132   60                                                            
CONECT  133   60                                                            
MASTER        0    0    0    0    0    0    0    0  133    0  278    0
END
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3D PDB for NP0030721 ( 1alpha,3beta-hydroxyimberbic acid 23-alpha-L-(3,4-diacetyl rhamnopyranos+)

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SMILES for NP0030721 ( 1alpha,3beta-hydroxyimberbic acid 23-alpha-L-(3,4-diacetyl rhamnopyranos+)
[H]O[C@@]1([H])[C@@]([H])(OC(=O)[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]4(C(=C([H])C([H])([H])[C@]5([H])[C@@]6(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])[C@@](C([H])([H])[H])(C([H])([H])O[C@@]7([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]7([H])O[H])[C@]6([H])C([H])([H])C([H])([H])[C@@]45C([H])([H])[H])[C@]3([H])C2([H])[H])C([H])([H])[H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]1([H])O[H]
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INCHI for NP0030721 ( 1alpha,3beta-hydroxyimberbic acid 23-alpha-L-(3,4-diacetyl rhamnopyranos+)
InChI=1S/C46H72O15/c1-22-32(51)33(52)34(53)39(57-22)61-40(55)42(6)16-15-41(5)17-18-44(8)26(27(41)20-42)11-12-29-45(44,9)14-13-28-43(7,30(49)19-31(50)46(28,29)10)21-56-38-35(54)37(60-25(4)48)36(23(2)58-38)59-24(3)47/h11,22-23,27-39,49-54H,12-21H2,1-10H3/t22-,23-,27+,28+,29+,30+,31+,32-,33+,34-,35-,36-,37-,38+,39-,41-,42-,43+,44-,45-,46+/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC46H72O15
Average Mass865.0670 Da
Monoisotopic Mass864.48712 Da
IUPAC Name(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl (2R,4aS,6aS,6bR,8aR,9R,10S,12S,12aR,12bS,14bR)-9-({[(2S,3R,4R,5R,6R)-4,5-bis(acetyloxy)-3-hydroxy-6-methyloxan-2-yl]oxy}methyl)-10,12-dihydroxy-2,4a,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-2-carboxylate
Traditional Name(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl (2R,4aS,6aS,6bR,8aR,9R,10S,12S,12aR,12bS,14bR)-9-({[(2S,3R,4R,5R,6R)-4,5-bis(acetyloxy)-3-hydroxy-6-methyloxan-2-yl]oxy}methyl)-10,12-dihydroxy-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2-carboxylate
CAS Registry NumberNot Available
SMILES
[H]O[C@@]1([H])[C@@]([H])(OC(=O)[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]4(C(=C([H])C([H])([H])[C@]5([H])[C@@]6(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])[C@@](C([H])([H])[H])(C([H])([H])O[C@@]7([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]7([H])O[H])[C@]6([H])C([H])([H])C([H])([H])[C@@]45C([H])([H])[H])[C@]3([H])C2([H])[H])C([H])([H])[H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]1([H])O[H]
InChI Identifier
InChI=1S/C46H72O15/c1-22-32(51)33(52)34(53)39(57-22)61-40(55)42(6)16-15-41(5)17-18-44(8)26(27(41)20-42)11-12-29-45(44,9)14-13-28-43(7,30(49)19-31(50)46(28,29)10)21-56-38-35(54)37(60-25(4)48)36(23(2)58-38)59-24(3)47/h11,22-23,27-39,49-54H,12-21H2,1-10H3/t22-,23-,27+,28+,29+,30+,31+,32-,33+,34-,35-,36-,37-,38+,39-,41-,42-,43+,44-,45-,46+/m1/s1
InChI KeyHQBXVJDKSLYLBE-OPACFJGBSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 500 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Combretum imberbeJEOL database
    • Katerere, D. R., et al., Phytochemistry 63, 81 (2003) 
Chemical Taxonomy
ClassificationNot classified
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
logP3.86ALOGPS
logP2.95ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)11.97ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area227.97 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity216.93 m³·mol⁻¹ChemAxon
Polarizability92.91 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External LinksNot Available
References
General References
  1. Katerere, D. R., et al. (2003). Katerere, D. R., et al., Phytochemistry 63, 81 (2003) . Phytochem..