Olean-12-en-7-one
PubChem CID: 102239690
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| Compound Synonyms | Olean-12-en-7-one, 53072-60-9 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCC2C2CCC3C4CCCCC4CCC3C12 |
| Np Classifier Class | Multiflorane triterpenoids, Oleanane triterpenoids |
| Deep Smiles | O=CC[C@H]CC)C)CCC[C@@]6[C@@H][C@]%10C)[C@]C)CC[C@@][C@H]C6=CC%10)))CCCC6))C)C))))C)))))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2CCCCC2C2CCC3C4CCCCC4CCC3C12 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 831.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (4aS,6aR,6bR,8aR,12aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-2,3,4a,5,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-6-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 9.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H48O |
| Scaffold Graph Node Bond Level | O=C1CC2CCCCC2C2CC=C3C4CCCCC4CCC3C12 |
| Inchi Key | VTWIIFKLIYLLFG-KIPBKJNPSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | xanthoxylone |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=O, CC=C(C)C |
| Compound Name | Olean-12-en-7-one |
| Exact Mass | 424.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.371 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 424.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H48O/c1-25(2)14-15-27(5)16-17-29(7)20(21(27)19-25)10-11-22-28(6)13-9-12-26(3,4)23(28)18-24(31)30(22,29)8/h10,21-23H,9,11-19H2,1-8H3/t21-,22+,23-,27+,28+,29+,30-/m0/s1 |
| Smiles | C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(C(=O)C[C@@H]5[C@@]4(CCCC5(C)C)C)C)[C@@H]1CC(CC2)(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 Zanthoxylum Rhetsa (Plant) Rel Props:Reference:ISBN:9788172360818; ISBN:9788185042084