Cinncassiol D2
PubChem CID: 46173969
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| Compound Synonyms | Cinncassiol D2, CHEBI:81248, CHEBI:182956, C17653, (1R,2R,3S,6R,10S,11S,13S,14S)-11-(1-Hydroxypropan-2-yl)-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.02,6.07,13.010,14]pentadecane-3,6,9,14-tetrol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CC2C3CC4CC(C2C1)C1C4CCC31 |
| Np Classifier Class | Guaiane sesquiterpenoids |
| Deep Smiles | OCC[C@@H]C[C@@H][C@@][C@@]5C)CO)O[C@@H]5[C@H][C@]C9C7)C))O)CC[C@]5C)O))))))))))O)))))C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2C3CC4OC(C2C1)C1C4CCC31 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 685.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,2R,3S,6R,10S,11S,13S,14S)-11-(1-hydroxypropan-2-yl)-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.02,6.07,13.010,14]pentadecane-3,6,9,14-tetrol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H32O6 |
| Scaffold Graph Node Bond Level | C1CC2C3CC4OC(C2C1)C1C4CCC31 |
| Inchi Key | SHKTYUCWKCFSRV-BLYNCRBLSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | cinncassiol d2 |
| Esol Class | Very soluble |
| Functional Groups | CC(C)(O)OC, CO |
| Compound Name | Cinncassiol D2 |
| Exact Mass | 368.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 368.5 |
| 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/C20H32O6/c1-10(8-21)11-7-12-15(2)9-19(24)17(11,4)20(12,25)14(26-19)13-16(3,22)5-6-18(13,15)23/h10-14,21-25H,5-9H2,1-4H3/t10?,11-,12-,13+,14+,15?,16-,17+,18+,19?,20+/m0/s1 |
| Smiles | CC(CO)[C@@H]1C[C@@H]2[C@@]3([C@]1(C4(CC2([C@]5(CC[C@]([C@H]5[C@H]3O4)(C)O)O)C)O)C)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 Verum (Plant) Rel Props:Reference:ISBN:9788171360536