Cinncassiol C1
PubChem CID: 46173966
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| Compound Synonyms | Cinncassiol C1, CHEBI:81239, C17643, Q27155181 |
|---|---|
| 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 |
| Deep Smiles | OC[C@@H]C=CC=O)CC[C@][C@]7C)C=O)[C@]O5)[C@]7O)CC[C@@H][C@H]6O))C))))))))O)))C)))))C |
| 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 | 776.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2S,5S,6R,7R,9S,10S)-2,6,9-trihydroxy-11-[(2R)-1-hydroxypropan-2-yl]-1,5,10-trimethyl-8-oxatetracyclo[7.4.1.17,10.02,7]pentadec-11-ene-13,15-dione |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -1.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H28O7 |
| Scaffold Graph Node Bond Level | O=C1C=CC2C(=O)C34CCCCC3C1CC2O4 |
| Inchi Key | BKRBOORGXGTRIL-VYBQUAJNSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | cinncassiol c1 |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)C=C(C)C, CC(C)=O, CO, C[C@](C)(O)OC |
| Compound Name | Cinncassiol C1 |
| Exact Mass | 380.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 380.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 380.4 |
| 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/C20H28O7/c1-10-5-6-18(25)16(3)9-19(26)17(4,12(7-13(16)22)11(2)8-21)15(24)20(18,27-19)14(10)23/h7,10-11,14,21,23,25-26H,5-6,8-9H2,1-4H3/t10-,11-,14+,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@@H](C)CO)C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamomum Cassia (Plant) Rel Props:Reference:ISBN:9788185042114