(1R,2S,4aR,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-2,10,11-trihydroxy-1,2,6a,6b,9,12a-hexamethyl-9-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
PubChem CID: 101607228
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 214.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1CCCCC1)C1CCCC2C1CCC1C3CCC4CCCCC4C3CCC21 |
| Np Classifier Class | Ursane and Taraxastane triterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]OC=O)[C@@]C)[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]C)[C@@]CC6))C)O))))C=O)O))))))))))C)))))C))))))))[C@@H][C@H][C@H]6O))O))O |
| Heavy Atom Count | 48.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(OC1CCCCO1)C1CCCC2C1CCC1C3CCC4CCCCC4C3CCC21 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1350.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | (1R,2S,4aR,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-2,10,11-trihydroxy-1,2,6a,6b,9,12a-hexamethyl-9-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-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 | 2.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C36H56O12 |
| Scaffold Graph Node Bond Level | O=C(OC1CCCCO1)C1CCCC2C1CCC1C3CCC4CCCCC4C3=CCC12 |
| Inchi Key | WEEMIGUQEYIYAL-HJNNYXLASA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | cordepressin |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)O, CC=C(C)C, CO, CO[C@H](C)OC(C)=O |
| Compound Name | (1R,2S,4aR,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-2,10,11-trihydroxy-1,2,6a,6b,9,12a-hexamethyl-9-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Exact Mass | 680.377 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 680.377 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 680.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C36H56O12/c1-17-23-18-7-8-21-31(2)15-19(38)27(42)35(6,30(45)48-28-26(41)25(40)24(39)20(16-37)47-28)22(31)9-10-33(21,4)32(18,3)11-13-36(23,29(43)44)14-12-34(17,5)46/h7,17,19-28,37-42,46H,8-16H2,1-6H3,(H,43,44)/t17-,19-,20-,21-,22-,23+,24+,25+,26-,27+,28+,31-,32-,33-,34+,35-,36-/m1/s1 |
| Smiles | C[C@@H]1[C@H]2C3=CC[C@H]4[C@]([C@@]3(CC[C@]2(CC[C@]1(C)O)C(=O)O)C)(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@]5(C)C(=O)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O)O)C)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 Corchorus Depressus (Plant) Rel Props:Reference:ISBN:9788172362133