Cinncassiol C3
PubChem CID: 46173964
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| Compound Synonyms | Cinncassiol C3, CHEBI:81237, C17641, Q27155178 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 124.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2C3CC1C1CCCCC1(C3)C2C |
| Np Classifier Class | Picrotoxane sesquiterpenoids |
| Deep Smiles | C[C@H]CC[C@][C@@][C@@H]6O))O[C@@][C@@]C5=O))C)[C@@]CC=O)C9C)C7))))O)CC)C))))O))))O |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C3CC1C1CCCCC1(O3)C2O |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 751.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2S,5S,6R,7R,9S,10S,11S)-2,6,9,11-tetrahydroxy-1,5,10-trimethyl-11-propan-2-yl-8-oxatetracyclo[7.4.1.17,10.02,7]pentadecane-13,15-dione |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H30O7 |
| Scaffold Graph Node Bond Level | O=C1CCC2C(=O)C34CCCCC3C1CC2O4 |
| Inchi Key | IJPNDQQOKFKBRG-ZPZYUIKSSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | cinncassiol c3 |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O, CO, C[C@](C)(O)OC |
| Compound Name | Cinncassiol C3 |
| Exact Mass | 382.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 382.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 382.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H30O7/c1-10(2)17(24)8-12(21)15(4)9-19(26)16(17,5)14(23)20(27-19)13(22)11(3)6-7-18(15,20)25/h10-11,13,22,24-26H,6-9H2,1-5H3/t11-,13+,15?,16+,17-,18-,19-,20-/m0/s1 |
| Smiles | C[C@H]1CC[C@]2([C@]3([C@@H]1O)C(=O)[C@@]4([C@](CC(=O)C2(C[C@@]4(O3)O)C)(C(C)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; ISBN:9788185042114