(3aR,3bR,4R,5S,7aS,8R,8aR)-3a,4,5,6,7,7a,8,8a-Octahydro-3a,4,7a,8a-tetrahydroxy-3,5,8-trimethyl-2-(1-methylethyl)-1H-3b,8-(epoxyethano)cyclopent(a)inden-10-one
PubChem CID: 11783510
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| Compound Synonyms | 65230-04-8, (3aR,3bR,4R,5S,7aS,8R,8aR)-3a,4,5,6,7,7a,8,8a-Octahydro-3a,4,7a,8a-tetrahydroxy-3,5,8-trimethyl-2-(1-methylethyl)-1H-3b,8-(epoxyethano)cyclopent[a]inden-10-one, (3aR,3bR,4R,5S,7aS,8R,8aR)-3a,4,5,6,7,7a,8,8a-Octahydro-3a,4,7a,8a-tetrahydroxy-3,5,8-trimethyl-2-(1-methylethyl)-1H-3b,8-(epoxyethano)cyclopent(a)inden-10-one, DTXSID201099709 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2C3CCCC3C3(CCCCC23)C1 |
| Deep Smiles | O=CO[C@][C@H]O)[C@@H]C)CC[C@@]6[C@@]C%10)C)[C@][C@]9O)C=CC5)CC)C)))C)))O)))O |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Prenol lipids |
| Description | Isolated from Cinnamomum cassia (Chinese cinnamon). Anhydrocinnzeylanol is found in chinese cinnamon and herbs and spices. |
| Scaffold Graph Node Level | OC1CC2C3CCCC3C3(CCCCC23)O1 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 730.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,2R,6R,7R,8S,11S,12R)-2,6,8,12-tetrahydroxy-3,7,11-trimethyl-4-propan-2-yl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-14-one |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H30O6 |
| Scaffold Graph Node Bond Level | O=C1CC2C3CC=CC3C3(CCCCC23)O1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JFDHTDLZWVKRQT-KGRJDOQESA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.85 |
| Logs | -3.883 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.623 |
| Synonyms | Anhydrocinnzeylanol, anhydrocinnzeylanol |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)OC, CC(C)=C(C)C, CO |
| Compound Name | (3aR,3bR,4R,5S,7aS,8R,8aR)-3a,4,5,6,7,7a,8,8a-Octahydro-3a,4,7a,8a-tetrahydroxy-3,5,8-trimethyl-2-(1-methylethyl)-1H-3b,8-(epoxyethano)cyclopent(a)inden-10-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 366.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 366.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 366.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.8318148000000003 |
| Inchi | InChI=1S/C20H30O6/c1-10(2)13-8-18(24)16(5)9-14(21)26-20(19(18,25)12(13)4)15(22)11(3)6-7-17(16,20)23/h10-11,15,22-25H,6-9H2,1-5H3/t11-,15+,16-,17-,18+,19+,20+/m0/s1 |
| Smiles | C[C@H]1CC[C@@]2([C@@]3(CC(=O)O[C@@]2([C@@H]1O)[C@@]4([C@]3(CC(=C4C)C(C)C)O)O)C)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamomum Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cinnamomum Cassia (Plant) Rel Props:Source_db:npass_chem_all