(4R,4aR,6aR,6aS,6bR,8aR,10S,12aS)-4,10-dihydroxy-2,2,4a,6a,6b,9,9,12a-octamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14-dodecahydro-1H-picen-13-one
PubChem CID: 21594179
Connections displayed (default: 10).
Loading graph...
| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2C3CCCCC3CCC2C2CCC3CCCCC3C12 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | O=CCC=CCCC)C)C[C@H][C@]6C)CC[C@]%10[C@][C@H]%14[C@@]C)CC[C@@H]C[C@@H]6CC%10)))C)C))O))))))C))C)))))O |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2C3CCCCC3CCC2C2CCC3CCCCC3C12 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 914.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (4R,4aR,6aR,6aS,6bR,8aR,10S,12aS)-4,10-dihydroxy-2,2,4a,6a,6b,9,9,12a-octamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14-dodecahydro-1H-picen-13-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H48O3 |
| Scaffold Graph Node Bond Level | O=C1CC2=C3CCCCC3CCC2C2CCC3CCCCC3C12 |
| Inchi Key | JWLMOLHANODCQP-XJNUBZBUSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | abrisapogenol j |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=C(C)C, CC(C)=O, CO |
| Compound Name | (4R,4aR,6aR,6aS,6bR,8aR,10S,12aS)-4,10-dihydroxy-2,2,4a,6a,6b,9,9,12a-octamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14-dodecahydro-1H-picen-13-one |
| Exact Mass | 456.36 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.36 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 456.7 |
| Gi Absorption | True |
| 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/C30H48O3/c1-25(2)16-19-18-15-20(31)24-28(6)11-10-22(32)26(3,4)21(28)9-12-30(24,8)29(18,7)14-13-27(19,5)23(33)17-25/h21-24,32-33H,9-17H2,1-8H3/t21-,22-,23+,24+,27+,28-,29+,30+/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C(=O)CC4=C5CC(C[C@H]([C@@]5(CC[C@]43C)C)O)(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 Abrus Precatorius (Plant) Rel Props:Reference:ISBN:9788172362089; ISBN:9788185042145