Cyclocurcumin
PubChem CID: 69879809
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Cyclocurcumin, 153127-42-5, CYCLOCURCUMIN(P), CHEMBL4098368, 2-(4-hydroxy-3-methoxyphenyl)-6-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2,3-dihydropyran-4-one, 2-(4-hydroxy-3-methoxyphenyl)-6-((E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl)-2,3-dihydropyran-4-one, SCHEMBL6727064, SCHEMBL23040676, CHEBI:175723, DTXSID501317744, HY-N8251, BDBM50501397, AKOS040761556, 4H-Pyran-4-one,2,3-dihydro-2-(4-hydroxy-3-methoxyphenyl)-6-[(1E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-, DA-72477, LS-14853, CS-0141880, E80620, (E)-2-(4-hydroxy-3-methoxyphenyl)-6-(4-hydroxy-3-methoxystyryl)-2H-pyran-4(3H)-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(CCC2CCCCC2)CC(C2CCCCC2)C1 |
| Np Classifier Class | Linear diarylheptanoids |
| Deep Smiles | COccc/C=C/C=CC=O)CCO6)cccccc6)OC)))O))))))))))))ccc6O |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Diarylheptanoids |
| Description | Constituent of the rhizome of Curcuma longa (turmeric). Cyclocurcumin is found in turmeric and herbs and spices. |
| Scaffold Graph Node Level | OC1CC(CCC2CCCCC2)OC(C2CCCCC2)C1 |
| Classyfire Subclass | Linear diarylheptanoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 571.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P27732 |
| Iupac Name | 2-(4-hydroxy-3-methoxyphenyl)-6-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2,3-dihydropyran-4-one |
| Prediction Hob | 1.0 |
| Class | Diarylheptanoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.0 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Linear diarylheptanoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H20O6 |
| Scaffold Graph Node Bond Level | O=C1C=C(C=Cc2ccccc2)OC(c2ccccc2)C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IZLBLUIBVMGMIY-ZZXKWVIFSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1904761904761904 |
| Logs | -4.222 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.005 |
| Synonyms | cyclocurcumin |
| Substituent Name | Linear 1,7-diphenylheptane skeleton, Methoxyphenol, Methoxybenzene, Styrene, Phenol ether, Anisole, Phenol, Dihydropyranone, Alkyl aryl ether, Benzenoid, Monocyclic benzene moiety, Vinylogous ester, Cyclic ketone, Ketone, Oxacycle, Organoheterocyclic compound, Ether, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aromatic heteromonocyclic compound |
| Esol Class | Moderately soluble |
| Functional Groups | c/C=C/C1=CC(=O)CCO1, cO, cOC |
| Compound Name | Cyclocurcumin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 368.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 368.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -4.012875888888889 |
| Inchi | InChI=1S/C21H20O6/c1-25-20-9-13(4-7-17(20)23)3-6-16-11-15(22)12-19(27-16)14-5-8-18(24)21(10-14)26-2/h3-11,19,23-24H,12H2,1-2H3/b6-3+ |
| Smiles | COC1=C(C=CC(=C1)/C=C/C2=CC(=O)CC(O2)C3=CC(=C(C=C3)O)OC)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Linear diarylheptanoids |
| Np Classifier Superclass | Diarylheptanoids |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Longa (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all