Procurcumadiol
PubChem CID: 14633012
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| Compound Synonyms | PROCURCUMADIOL, 129673-90-1, (3S,3aR,8aS)-3,3a-dihydroxy-3,8-dimethyl-5-(propan-2-ylidene)-1,2,3,3a,4,5,6,8a-octahydroazulen-6-one, 6(1H)-Azulenone, 2,3,3a,7,8,8a-hexahydro-1,8a-dihydroxy-1,4-dimethyl-7-(1-methylethylidene)-, (1S,3aS,8aR)-, (3S,3aR,8aS)-3,3a-dihydroxy-3,8-dimethyl-5-propan-2-ylidene-1,2,4,8a-tetrahydroazulen-6-one, 5-Hydroxyprocurcumenol, CHEMBL2386512, DTXSID601317278, HY-N12592, AKOS040763737, TS-10176, 1ST180338, CS-0997678, (1S)-1beta,8abeta-Dihydroxy-1,4-dimethyl-7-isopropylidene-1,2,3,3a,8,8a-hexahydroazulen-6(7H)-one |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Description | 5-hydroxyprocurcumenol is a member of the class of compounds known as guaianes. Guaianes are sesquiterpenoids with a structure based on the guaiane skeleton. Guaiane is a bicyclic compound consisting of a decahydroazulene moiety, substituted with two methyl groups and a 1-methylethyl group at the 1-, 4-, and 7-position, respectively. 5-hydroxyprocurcumenol is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 5-hydroxyprocurcumenol can be found in turmeric, which makes 5-hydroxyprocurcumenol a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 456.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3S,3aR,8aS)-3,3a-dihydroxy-3,8-dimethyl-5-propan-2-ylidene-1,2,4,8a-tetrahydroazulen-6-one |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Xlogp | 1.3 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Molecular Formula | C15H22O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MBUWIGIPGMJVMN-AEGPPILISA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.194 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.658 |
| Compound Name | Procurcumadiol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 250.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 250.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Esol | -2.1984955999999998 |
| Inchi | InChI=1S/C15H22O3/c1-9(2)11-8-15(18)12(5-6-14(15,4)17)10(3)7-13(11)16/h7,12,17-18H,5-6,8H2,1-4H3/t12-,14-,15+/m0/s1 |
| Smiles | CC1=CC(=O)C(=C(C)C)C[C@]2([C@H]1CC[C@]2(C)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Guaianes |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Longa (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Curcuma Phaeocaulis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all