(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,4a,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-5-one
PubChem CID: 101324834
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| Compound Synonyms | CHEMBL4090967 |
|---|---|
| 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 | CC1CC2C(CCC3C4CCCCC4CCC32)C2CCCCC12 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | O=CC[C@]C)C=CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))[C@H][C@@H]6CCCC6)C)C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2C(CCC3C4CCCCC4CCC32)C2CCCCC12 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 821.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,4a,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-5-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H46O2 |
| Scaffold Graph Node Bond Level | O=C1CC2C(=CCC3C4CCCCC4CCC23)C2CCCCC12 |
| Inchi Key | GSMKRYRKJKZDGY-XLAVOZOWSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | maragenin i |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=O, CC=C(C)C, CO |
| Compound Name | (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,4a,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-5-one |
| Exact Mass | 426.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.35 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 426.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C29H46O2/c1-25(2)13-10-18-19(16-25)20-8-9-23-27(5)14-12-24(31)26(3,4)22(27)11-15-28(23,6)29(20,7)17-21(18)30/h8,18-19,22-24,31H,9-17H2,1-7H3/t18-,19+,22-,23+,24-,27-,28+,29+/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC(=O)[C@@H]5[C@H]4CC(CC5)(C)C)C)C)(C)C)O |
| 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 Cuscuta Reflexa (Plant) Rel Props:Reference:ISBN:9788185042145