Zedoarol
PubChem CID: 46173920
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| Compound Synonyms | Zedoarol, CHEBI:81128, DTXSID401113272, 103994-22-5, C17490, Q27155086, (4aS,5S,7aS)-5,6,7,7a,8,9-Hexahydro-4a-hydroxy-3,5-dimethyl-8-methyleneazuleno[6,5-b]furan-4(4aH)-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 50.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCC2C(C)C2CCCC12 |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | C=CCcoccc5C=O)[C@][C@H]%10CC[C@@H]5C)))))O))))C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CC2OCCC2C(O)C2CCCC12 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 403.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (5aS,8S,8aS)-8a-hydroxy-1,8-dimethyl-5-methylidene-5a,6,7,8-tetrahydro-4H-azuleno[6,5-b]furan-9-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H18O3 |
| Scaffold Graph Node Bond Level | C=C1Cc2occc2C(=O)C2CCCC12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CKDRPCYJCDMPFO-PGUXBMHVSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5333333333333333 |
| Logs | -3.781 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.801 |
| Synonyms | zedoarol |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CO, cC(C)=O, coc |
| Compound Name | Zedoarol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 246.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 246.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 246.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.9397527555555554 |
| Inchi | InChI=1S/C15H18O3/c1-8-6-12-13(9(2)7-18-12)14(16)15(17)10(3)4-5-11(8)15/h7,10-11,17H,1,4-6H2,2-3H3/t10-,11-,15-/m0/s1 |
| Smiles | C[C@H]1CC[C@@H]2[C@@]1(C(=O)C3=C(CC2=C)OC=C3C)O |
| Nring | 3.0 |
| 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 Curcuma Aeruginosa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9712039 - 2. Outgoing r'ship
FOUND_INto/from Curcuma Zedoaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all