1H-3b,8-(Epoxyethano)cyclopent[a]inden-10-one, 3a,4,5,6,7,7a,8,8a-octahydro-3a,4,7a,8a-tetrahydroxy-2-(2-hydroxy-1-methylethyl)-3,5,8-trimethyl-
PubChem CID: 12880072
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| Compound Synonyms | 73599-11-8, 1H-3b,8-(Epoxyethano)cyclopent[a]inden-10-one, 3a,4,5,6,7,7a,8,8a-octahydro-3a,4,7a,8a-tetrahydroxy-2-(2-hydroxy-1-methylethyl)-3,5,8-trimethyl-, Sincassiol?, 1H-3b,8-(Epoxyethano)cyclopent(a)inden-10-one, 3a,4,5,6,7,7a,8,8a-octahydro-3a,4,7a,8a-tetrahydroxy-2-(2-hydroxy-1-methylethyl)-3,5,8-trimethyl-, DTXSID201100776 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2C3CCCC3C3(CCCCC23)C1 |
| Deep Smiles | OCCC=CC)CCC5)O)CC)CC=O)OC7C6O)CCCC6O))C)))))))))))O))))C |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of Cinnamomum cassia (Chinese cinnamon). Cinncassiol A is found in herbs and spices. |
| Scaffold Graph Node Level | OC1CC2C3CCCC3C3(CCCCC23)O1 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 749.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,6,8,12-tetrahydroxy-4-(1-hydroxypropan-2-yl)-3,7,11-trimethyl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-14-one |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -1.6 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Terpene lactones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H30O7 |
| Scaffold Graph Node Bond Level | O=C1CC2C3CC=CC3C3(CCCCC23)O1 |
| Inchi Key | WIFHAKQJYHVTQK-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Synonyms | Sincassiol?, cinncassiol a |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=C(C)C, CO, COC(C)=O |
| Compound Name | 1H-3b,8-(Epoxyethano)cyclopent[a]inden-10-one, 3a,4,5,6,7,7a,8,8a-octahydro-3a,4,7a,8a-tetrahydroxy-2-(2-hydroxy-1-methylethyl)-3,5,8-trimethyl- |
| Kingdom | Organic compounds |
| 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 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H30O7/c1-10-5-6-17(24)16(4)8-14(22)27-20(17,15(10)23)19(26)12(3)13(11(2)9-21)7-18(16,19)25/h10-11,15,21,23-26H,5-9H2,1-4H3 |
| Smiles | CC1CCC2(C3(CC(=O)OC2(C1O)C4(C3(CC(=C4C)C(C)CO)O)O)C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Terpene lactones |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamomum Cassia (Plant) Rel Props:Reference:ISBN:9788185042114