Curcumadiol
PubChem CID: 5316212
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| Compound Synonyms | Curcumadiol, 31946-48-2, 1,4-dimethyl-7-(propan-2-yl)-1,2,3,3a,4,5,8,8a-octahydroazulene-1,4-diol, Cucumadiol, CHEBI:191428, DTXSID301319118, 1,4-dimethyl-7-propan-2-yl-2,3,3a,5,8,8a-hexahydroazulene-1,4-diol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2CC1 |
| Np Classifier Class | Guaiane sesquiterpenoids |
| Deep Smiles | CCC=CCCCCC7)CC)O)CC5)))))C)O)))))C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of Curcuma zedoaria (zedoary) |
| Scaffold Graph Node Level | C1CCC2CCCC2CC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 334.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,4-dimethyl-7-propan-2-yl-2,3,3a,5,8,8a-hexahydroazulene-1,4-diol |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.2 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H26O2 |
| Scaffold Graph Node Bond Level | C1=CCC2CCCC2CC1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FNMDHMSGEIODFP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8666666666666667 |
| Logs | -2.982 |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Logd | 2.536 |
| Synonyms | Cucumadiol, Curcumadiol, curcumadiol |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CO |
| Compound Name | Curcumadiol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 238.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 238.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 238.37 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.6316002 |
| Inchi | InChI=1S/C15H26O2/c1-10(2)11-5-7-14(3,16)12-6-8-15(4,17)13(12)9-11/h5,10,12-13,16-17H,6-9H2,1-4H3 |
| Smiles | CC(C)C1=CCC(C2CCC(C2C1)(C)O)(C)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Guaianes |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Curculigo Orchioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Curcuma Zedoaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all