Cinncassiol B
PubChem CID: 71448932
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| Compound Synonyms | Cinncassiol B, CHEBI:138847, DTXSID301099245, 73599-13-0, C17648, 6,9-Methanobenzo[1,2]pentaleno[1,6-bc]furan-4,6,7,8a,8b,9a(6aH,9H)-hexol, hexahydro-7-(2-hydroxy-1-methylethyl)-3,6a,9-trimethyl-, (3S,4R,4aR,6S,6aS,7S,8aR,8bR,9R,9aS)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 151.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC23CC4CC(C5CCC4C52)C3C1 |
| Np Classifier Class | Prezizaane sesquiterpenoids |
| Deep Smiles | OCC[C@@]O)C[C@@][C@@][C@@]5C)[C@]O)C[C@@]6C)[C@@][C@]7O6)[C@H]O)[C@H]CC6))C))))O))))))O))O))))C |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC23OC4CC(C5CCC4C52)C3C1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 777.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,2R,3S,6S,7R,9S,10S,11S,13R,14R)-11-(1-hydroxypropan-2-yl)-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecane-2,6,9,11,13,14-hexol |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -1.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H32O8 |
| Scaffold Graph Node Bond Level | C1CCC23OC4CC(C5CCC4C52)C3C1 |
| Inchi Key | LIGPZBKBGCJTGC-VSDDQSBZSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | cincassiol b, cinncassiol b |
| Esol Class | Very soluble |
| Functional Groups | CO, C[C@](C)(O)OC |
| Compound Name | Cinncassiol B |
| Exact Mass | 400.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 400.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 400.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H32O8/c1-10-5-6-16(24)13(3)8-18(26)14(4)15(23,11(2)7-21)9-17(13,25)20(14,27)19(16,28-18)12(10)22/h10-12,21-27H,5-9H2,1-4H3/t10-,11?,12+,13-,14+,15-,16-,17+,18-,19+,20+/m0/s1 |
| Smiles | C[C@H]1CC[C@@]2([C@@]3(C[C@]4([C@]5([C@](C[C@@]3([C@]5([C@]2([C@@H]1O)O4)O)O)(C(C)CO)O)C)O)C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamomum Cassia (Plant) Rel Props:Reference:ISBN:9788185042114