(3S,3aS,6R,8aS)-3,8-Dimethyl-5-(propan-2-ylidene)-2,3,4,5,6,8a-hexahydro-1H-3a,6-epoxyazulen-6-ol
PubChem CID: 387977
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| Compound Synonyms | Curcumenol, NSC682343, CHEBI:80811, Curcumenol,(S), 3,8-Dimethyl-5-(1-methylethylidene)-,(3S,3aS,6R,8aS)-, 5,8-Epoxy-9-dien-8-.alpha.-ol-5-.beta.-guiaia-7(11), isopropylidene(dimethyl)[?]ol, CHEMBL2007486, 2,6-dimethyl-9-(propan-2-ylidene)-11-oxatricyclo[6.2.1.0^{1,5}]undec-6-en-8-ol, NSC-682343, NCI60_029451, DB-050108, C16942, CC1CCC(C1(O2)C/3)C(C)=CC2(O)C3=C(C)/C, Q27149853, 9-isopropylidene-2,6-dimethyl-11-oxatricyclo[6.2.1.01,5]undec-6-en-8-ol, 6H-3a,6-Epoxyazulen-6-ol, 1,2,3,4,5,8a-hexahydro-3,8-dimethyl-5-(1-methylethylidene)-, (3S,3aS,6R,8aS)-3,8-Dimethyl-5-(propan-2-ylidene)-2,3,4,5,6,8a-hexahydro-1H-3a,6-epoxyazulen-6-ol |
|---|---|
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Description | Constituent of Curcuma zedoaria (zedoary) and Curcuma longa (turmeric). Curcumenol is found in turmeric and herbs and spices. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 430.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,6-dimethyl-9-propan-2-ylidene-11-oxatricyclo[6.2.1.01,5]undec-6-en-8-ol |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Xlogp | 2.2 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Molecular Formula | C15H22O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ISFMXVMWEWLJGJ-UHFFFAOYSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -4.578 |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Logd | 4.002 |
| Synonyms | Curcumenol, Epicurcumenol |
| Compound Name | (3S,3aS,6R,8aS)-3,8-Dimethyl-5-(propan-2-ylidene)-2,3,4,5,6,8a-hexahydro-1H-3a,6-epoxyazulen-6-ol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 234.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 234.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Esol | -2.7041018 |
| Inchi | InChI=1S/C15H22O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h7,11-12,16H,5-6,8H2,1-4H3 |
| Smiles | CC1CCC2C13CC(=C(C)C)C(O3)(C=C2C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Guaianes |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Kwangsiensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Curcuma Longa (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Curcuma Phaeocaulis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Curcuma Wenyujin (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Curcuma Zedoaria (Plant) Rel Props:Source_db:cmaup_ingredients