Curcumol
PubChem CID: 14240392
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| Compound Synonyms | Curcumol, 4871-97-0, (-)-Curcumol, UNII-9190RTN07X, 9190RTN07X, MFCD00272163, (1S,2S,5S,8R,9S)-2-methyl-6-methylidene-9-propan-2-yl-11-oxatricyclo[6.2.1.01,5]undecan-8-ol, (3S,3aS,5S,6R,8aS)-Octahydro-3-methyl-8-methylene-5-(1-methylethyl)-6H-3a,6-epoxyazulen-6-ol, 6H-3a,6-Epoxyazulen-6-ol, octahydro-3-methyl-8-methylene-5-(1-methylethyl)-, (3S,3aS,5S,6R,8aS)-, 5.BETA.-GUAI-10(14)-EN-8-OL, 5,8-EPOXY-, (-)-, (3S,3aS,5S,6R,8aS)-5-isopropyl-3-methyl-8-methyleneoctahydro-6H-3a,6-epoxyazulen-6-ol, (3S-(3alpha,3aalpha,5alpha,6alpha,8abeta))-Octahydro-3-methyl-8-methylene-5-(1-methylethyl)-6H-3a,6-epoxyazulen-6-ol, 6H-3A,6-EPOXYAZULEN-6-OL, OCTAHYDRO-3-METHYL-8-METHYLENE-5-(1-METHYLETHYL)-, (3S-(3.ALPHA.,3A.ALPHA.,5.BETA.,6.BETA.,8A.BETA.))-, (1S,2S,5S,8R,9S)-2-methyl-6-methylidene-9-propan-2-yl-11-oxatricyclo(6.2.1.01,5)undecan-8-ol, Curcumol (Standard), ( -)-Curcumol, CHEMBL4303567, SCHEMBL22404924, HY-N0104R, 2-methyl-6-methylidene-9-(propan-2-yl)-11-oxatricyclo(6.2.1.0^(1,5))undecan-8-ol, 2-methyl-6-methylidene-9-(propan-2-yl)-11-oxatricyclo[6.2.1.0^{1,5}]undecan-8-ol, CHEBI:173719, HY-N0104, ( -)-Curcumol, analytical standard, s2407, AKOS022168205, CCG-266844, FC65808, NCGC00346607-02, AC-34186, BS-16857, DA-72429, C3439, BRD-K41933240-001-02-4, Q27271386, 5BETA-GUAI-10(14)-EN-8-OL, 5,8-EPOXY-, (-)-, (3S-(3 alpha,3a alpha,5 alpha,6 alpha,8a beta))-octahydro-3-methyl-8-methylene-5-(1-methylethyl)-6H-3a,6-epoxyazulen-6-ol, 6H-3A,6-EPOXYAZULEN-6-OL, OCTAHYDRO-3-METHYL-8-METHYLENE-5-(1-METHYLETHYL)-, (3S-(3ALPHA,3AALPHA,5BETA,6BETA,8ABETA))- |
|---|---|
| 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 | CC1CC2CCC3(CCCC13)C2 |
| Np Classifier Class | Guaiane sesquiterpenoids |
| Deep Smiles | CC[C@@H]C[C@@]O[C@]5O)CC=C)[C@@H]6CC[C@@H]9C))))))))))))C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CC2CCC3(CCCC13)O2 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 362.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | n.a., P0DTD1 |
| Iupac Name | (1S,2S,5S,8R,9S)-2-methyl-6-methylidene-9-propan-2-yl-11-oxatricyclo[6.2.1.01,5]undecan-8-ol |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O2 |
| Scaffold Graph Node Bond Level | C=C1CC2CCC3(CCCC13)O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QRMPRVXWPCLVNI-YYFQZIEXSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8666666666666667 |
| Logs | -4.184 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.531 |
| Synonyms | curcumol |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, C[C@@](C)(O)OC |
| Compound Name | Curcumol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 236.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 236.35 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.016001 |
| Inchi | InChI=1S/C15H24O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h9,11-13,16H,3,5-8H2,1-2,4H3/t11-,12-,13-,14-,15+/m0/s1 |
| Smiles | C[C@H]1CC[C@@H]2[C@]13C[C@H]([C@](O3)(CC2=C)O)C(C)C |
| 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 Aromatica (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172360481; ISBN:9788172362133 - 2. Outgoing r'ship
FOUND_INto/from Curcuma Kwangsiensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Curcuma Longa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Curcuma Phaeocaulis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Curcuma Wenyujin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Curcuma Zedoaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all