Cinncassiol D4
PubChem CID: 46173971
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| Compound Synonyms | Cinncassiol D4, CHEBI:81251, CHEBI:181419, C17656, (1R,2S,3S,4S,6R,10S,11S,13S,14S)-3,7,10-Trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.02,6.07,13.010,14]pentadecane-4,6,9,14-tetrol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 90.2 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CC2C3CC4CC(C2C1)C1C4CCC31 |
| Np Classifier Class | Picrotoxane sesquiterpenoids |
| Deep Smiles | O[C@H]C[C@][C@@H][C@@H]5C))[C@H]OCCC7C)[C@H][C@]7O)[C@@]6[C@@H]C5)CC)C)))C))))))O)))))O |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2C3CC4OC(C2C1)C1C4CCC31 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 652.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,2S,3S,4S,6R,10S,11S,13S,14S)-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.02,6.07,13.010,14]pentadecane-4,6,9,14-tetrol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H32O5 |
| Scaffold Graph Node Bond Level | C1CC2C3CC4OC(C2C1)C1C4CCC31 |
| Inchi Key | HYKMWLWHCAPOKZ-GNUHJVPASA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | cinncassiol d4 |
| Esol Class | Soluble |
| Functional Groups | CC(C)(O)OC, CO |
| Compound Name | Cinncassiol D4 |
| Exact Mass | 352.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 352.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 352.5 |
| Gi Absorption | True |
| 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/C20H32O5/c1-9(2)11-6-13-16(4)8-19(23)17(11,5)20(13,24)15(25-19)14-10(3)12(21)7-18(14,16)22/h9-15,21-24H,6-8H2,1-5H3/t10-,11+,12+,13+,14+,15-,16?,17-,18-,19?,20-/m1/s1 |
| Smiles | C[C@@H]1[C@H](C[C@]2([C@@H]1[C@@H]3[C@@]4([C@@H]5C2(CC([C@]4([C@@H](C5)C(C)C)C)(O3)O)C)O)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamomum Cassia (Plant) Rel Props:Reference:ISBN:9788185042114