(4aR,6aR,6aR,6bR,8aS,12S,12aR,14aR,14bR)-12-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picen-3-one
PubChem CID: 163045150
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 |
| Np Classifier Class | Stictane triterpenoids |
| Deep Smiles | O[C@H][C@@H][C@H]CC[C@H][C@@][C@]6C)CC[C@@]%10C)CCC%14C)C))))))))C)CC[C@@H][C@]6C)CCC=O)C6C)C |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 812.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (4aR,6aR,6aR,6bR,8aS,12S,12aR,14aR,14bR)-12-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picen-3-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 8.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H50O2 |
| Scaffold Graph Node Bond Level | O=C1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 |
| Inchi Key | YCZKXJGSRLQEPL-LLLLWJCJSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | neohopa-11,13(18)-diene |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=O, CO |
| Compound Name | (4aR,6aR,6aR,6bR,8aS,12S,12aR,14aR,14bR)-12-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picen-3-one |
| Exact Mass | 442.381 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 442.381 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 442.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H50O2/c1-25(2)15-16-27(5)17-18-29(7)19(23(27)24(25)32)9-10-21-28(6)13-12-22(31)26(3,4)20(28)11-14-30(21,29)8/h19-21,23-24,32H,9-18H2,1-8H3/t19-,20+,21-,23+,24+,27-,28+,29-,30-/m1/s1 |
| Smiles | C[C@@]12CC[C@@]3([C@@H]([C@H]1[C@@H](C(CC2)(C)C)O)CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)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 Adiantum Pedatum (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279