(1S,4aR,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-9-[[(2S,3R,6R)-2,3,4,4,5,5-hexahydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
PubChem CID: 102145922
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 269.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCC3C2CCC2C4CCC5CCCCC5C4CCC32)CC1 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | OC[C@H]O[C@@]O)C[C@@]CO))[C@@H]O)[C@H]O)C[C@][C@H]6CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6[C@H]O)CCC6))C)C))))C=O)O))))))))))C)))))C)))))))[C@@H]CC6O)O))O)O))O |
| Heavy Atom Count | 50.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(CC2CCCC3C2CCC2C4CCC5CCCCC5C4CCC32)OC1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1410.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (1S,4aR,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-9-[[(2S,3R,6R)-2,3,4,4,5,5-hexahydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C36H58O14 |
| Scaffold Graph Node Bond Level | C1=C2C3CCCCC3CCC2C2CCC3C(CC4CCCCO4)CCCC3C2C1 |
| Inchi Key | ASMBRLBWECLKRA-CQWLAWASSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | bellericaside b |
| Esol Class | Soluble |
| Functional Groups | CC(=O)O, CC(O)(O)C(C)(O)O, CC=C(C)C, CO, C[C@](C)(O)OC |
| Compound Name | (1S,4aR,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-9-[[(2S,3R,6R)-2,3,4,4,5,5-hexahydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Exact Mass | 714.383 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 714.383 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 714.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C36H58O14/c1-28(2)10-12-32(27(43)44)13-11-30(4)18(23(32)25(28)41)6-7-20-29(3)14-19(39)24(40)33(17-38,21(29)8-9-31(20,30)5)16-34(45)26(42)36(48,49)35(46,47)22(15-37)50-34/h6,19-26,37-42,45-49H,7-17H2,1-5H3,(H,43,44)/t19-,20-,21-,22-,23-,24+,25+,26+,29-,30-,31-,32+,33+,34+/m1/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4[C@@H](C(CC5)(C)C)O)C(=O)O)C)(C[C@H]([C@@H]([C@@]3(C[C@]6([C@@H](C(C([C@H](O6)CO)(O)O)(O)O)O)O)CO)O)O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Terminalia Bellirica (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279