Hancockinol
PubChem CID: 195707
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| Compound Synonyms | Hancockinol, 132294-77-0, hancokinol, (1S,3aS,5aS,5bR,9S,11aS,11bR,13aR,13bS)-3a,5a,8,8,11b,13a-hexamethyl-1-propan-2-yl-1,2,3,4,5,5b,6,9,10,11,11a,12,13,13b-tetradecahydrocyclopenta[a]chrysen-9-ol, (1S,3aS,5aS,5bR,9S,11aS,11bR,13aR,13bS)-1-isopropyl-3a,5a,8,8,11b,13a-hexamethyl-2,3,3a,4,5,5a,5b,6,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-ol, D:B-Friedolup-5-en-3-ol, (3beta,8beta,13beta,14alpha,17alpha)-, DTXSID10927618, AKOS040763069, 3a,5a,8,8,11b,13a-Hexamethyl-1-(propan-2-yl)-2,3,3a,4,5,5a,5b,6,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-ol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 |
| Np Classifier Class | Adianane triterpenoids, Lupane triterpenoids |
| Deep Smiles | CC[C@@H]CC[C@@][C@H]5[C@@]C)CC[C@@][C@H][C@@]6CC%10))C))CC=C[C@H]6CC[C@@H]C6C)C))O)))))))))C))))))C)))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 777.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,3aS,5aS,5bR,9S,11aS,11bR,13aR,13bS)-3a,5a,8,8,11b,13a-hexamethyl-1-propan-2-yl-1,2,3,4,5,5b,6,9,10,11,11a,12,13,13b-tetradecahydrocyclopenta[a]chrysen-9-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 9.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H50O |
| Scaffold Graph Node Bond Level | C1=C2CCCCC2C2CCC3C4CCCC4CCC3C2C1 |
| Inchi Key | UVFOSIJDDUBTBX-NPUOQVLBSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | hancokinol |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, CO |
| Compound Name | Hancockinol |
| Exact Mass | 426.386 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.386 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 426.7 |
| 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/C30H50O/c1-19(2)20-13-14-27(5)15-17-29(7)23-11-9-21-22(10-12-24(31)26(21,3)4)28(23,6)16-18-30(29,8)25(20)27/h9,19-20,22-25,31H,10-18H2,1-8H3/t20-,22+,23+,24-,25-,27-,28-,29-,30+/m0/s1 |
| Smiles | CC(C)[C@@H]1CC[C@@]2([C@H]1[C@]3(CC[C@]4([C@@H]5CC[C@@H](C(C5=CC[C@H]4[C@@]3(CC2)C)(C)C)O)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 Vincetoxicum Hirundinaria (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/11449515