Curcumenol
PubChem CID: 167812
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| Compound Synonyms | Curcumenol, 19431-84-6, (+)-Curcumenol, BRN 3094585, 6H-3a,6-Epoxyazulen-6-ol, 1,2,3,4,5,8a-hexahydro-3,8-dimethyl-5-(1-methylethylidene)-, (3S-(3-alpha,3a-alpha,6-alpha,8a-beta))-, 5-beta-Guiaia-7(11),9-dien-8-alpha-ol, 5,8-epoxy-, 6H-3a,6-Epoxyazulen-6-ol,1,2,3,4,5,8a-hexahydro-3,8-dimethyl-5-(1-methylethylidene)-, (3S,3aS,6R,8aS)-, DTXSID0058011, (1S,2S,5S,8R)-2,6-Dimethyl-9-propan-2-ylidene-11-oxatricyclo[6.2.1.01,5]undec-6-en-8-ol, 3,8-Dimethyl-5-(1-methylethylidene)-,(3S,3aS,6R,8aS)-, (1S,2S,5S,8R)-2,6-dimethyl-9-propan-2-ylidene-11-oxatricyclo(6.2.1.01,5)undec-6-en-8-ol, 9-isopropylidene-2,6-dimethyl-11-oxatricyclo(6.2.1.0^1,5^)undec-6-en-8-ol, 9-isopropylidene-2,6-dimethyl-11-oxatricyclo[6.2.1.0^1,5^]undec-6-en-8-ol, 5,8-Epoxy-9-dien-8-.alpha.-ol-5-.beta.-guiaia-7(11), DTXCID9031779, 2,6-dimethyl-9-(propan-2-ylidene)-11-oxatricyclo(6.2.1.0^(1,5))undec-6-en-8-ol, 2,6-dimethyl-9-(propan-2-ylidene)-11-oxatricyclo[6.2.1.0^{1,5}]undec-6-en-8-ol, HMS3885G10, HY-N2259, MSK161454, s3874, AKOS030529143, CCG-266822, AC-34181, AS-76068, CS-0019588, 5,8-Epoxy-9-dien-8-alpha-ol-5-beta-guiaia-7(11), (1S,2S,5S,8R)-2,6-DIMETHYL-9-(PROPAN-2-YLIDENE)-11-OXATRICYCLO[6.2.1.0(1),?]UNDEC-6-EN-8-OL, Curcumenol6H-3a,6-Epoxyazulen-6-ol, 1,2,3,4,5,8a-hexahydro-3,8-dimethyl-5-(1-methylethylidene)-, (3S-(3-alpha,3a-alpha,6-alpha,8a-beta))-, 6H-3a,6-Epoxyazulen-6-ol,1,2,3,4,5,8a-hexahydro-3,8-dimethyl-5-(1-methylethylidene)-, (3S,3aS,6R,8aS)-, (1S,2S,5S,8R)-2,6-Dimethyl-9-propan-2-ylidene-11-oxatricyclo[6.2.1.01,5]undec-6-en-8-ol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC23CCCC2CCC1C3 |
| Np Classifier Class | Eremophilane sesquiterpenoids |
| Deep Smiles | CC=CC[C@@]O[C@]5O)C=C[C@@H]6CC[C@@H]9C)))))C))))))))C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CC23CCCC2CCC1O3 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 430.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,2S,5S,8R)-2,6-dimethyl-9-propan-2-ylidene-11-oxatricyclo[6.2.1.01,5]undec-6-en-8-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O2 |
| Scaffold Graph Node Bond Level | C=C1CC23CCCC2C=CC1O3 |
| Inchi Key | ISFMXVMWEWLJGJ-NZBPQXDJSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | curcumenol |
| Esol Class | Soluble |
| Functional Groups | CC1=C[C@@]2(O)OC(CC2=C(C)C)C1 |
| Compound Name | Curcumenol |
| Exact Mass | 234.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 234.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| 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/t11-,12-,14-,15+/m0/s1 |
| Smiles | C[C@H]1CC[C@@H]2[C@]13CC(=C(C)C)[C@](O3)(C=C2C)O |
| 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/10.1002/ffj.2730070105 - 2. Outgoing r'ship
FOUND_INto/from Curcuma Amada (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2012.747271 - 3. Outgoing r'ship
FOUND_INto/from Curcuma Aromatica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730070105 - 4. Outgoing r'ship
FOUND_INto/from Curcuma Longa (Plant) Rel Props:Reference:ISBN:9788185042145 - 5. Outgoing r'ship
FOUND_INto/from Curcuma Zanthorrhiza (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730070105 - 6. Outgoing r'ship
FOUND_INto/from Curcuma Zedoaria (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279