(3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-3-[(E)-3-[(4Z)-4-ethylideneoxolan-2-yl]-2-methylprop-2-enoyl]oxy-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
PubChem CID: 101316870
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(CCC(C)CC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)C1 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | C/C=CCOCC5)/C=C/C=O)O[C@H]C[C@]C=O)O))[C@H]O)C[C@@]C=CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))[C@@H]6CC%10C)C)))))C)))))))))C |
| Heavy Atom Count | 47.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1COC(CCC(O)OC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)C1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1400.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-3-[(E)-3-[(4Z)-4-ethylideneoxolan-2-yl]-2-methylprop-2-enoyl]oxy-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C40H60O7 |
| Scaffold Graph Node Bond Level | C=C1COC(C=CC(=O)OC2CCC3C4=CCC5C6CCCCC6CCC5C4CCC3C2)C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IXVNNLCMQASQBL-ZNGROYSQSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8 |
| Logs | -4.916 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.846 |
| Synonyms | acacigenin b |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(/C)C, C/C=C(C)C(=O)OC, CC(=O)O, CC=C(C)C, CO, COC |
| Compound Name | (3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-3-[(E)-3-[(4Z)-4-ethylideneoxolan-2-yl]-2-methylprop-2-enoyl]oxy-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 652.434 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 652.434 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 652.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | False |
| Esol | -8.068860600000002 |
| Inchi | InChI=1S/C40H60O7/c1-10-24-18-25(46-22-24)17-23(2)33(43)47-32-21-40(34(44)45)27(19-35(32,3)4)26-11-12-29-37(7)15-14-30(41)36(5,6)28(37)13-16-38(29,8)39(26,9)20-31(40)42/h10-11,17,25,27-32,41-42H,12-16,18-22H2,1-9H3,(H,44,45)/b23-17+,24-10-/t25?,27-,28-,29+,30-,31+,32-,37-,38+,39+,40+/m0/s1 |
| Smiles | C/C=C\1/CC(OC1)/C=C(\C)/C(=O)O[C@H]2C[C@@]3([C@@H](C[C@@]4(C(=CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H](C6(C)C)O)C)C)[C@@H]3CC2(C)C)C)O)C(=O)O |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Albizia Julibrissin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all