Chlorophorin
PubChem CID: 5281713
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| Compound Synonyms | Chlorophorin, 537-41-7, 5-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2-[(2E)-3,7-dimethylocta-2,6-dienyl]benzene-1,3-diol, CHEBI:3629, 1,3-Benzenediol, 5-(2-(2,4-dihydroxyphenyl)ethenyl)-2-(3,7-dimethyl-2,6-octadienyl)-, (E,E)-, 5-((E)-2-(2,4-dihydroxyphenyl)ethenyl)-2-((2E)-3,7-dimethylocta-2,6-dienyl)benzene-1,3-diol, SCHEMBL675663, SCHEMBL675664, CHEMBL2227759, DTXSID101318069, HY-N7587, LMPK13090008, AKOS040761493, FS-7668, DA-51856, CS-0134321, Q27106154 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 80.9 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CCC2CCCCC2)CC1 |
| Np Classifier Class | Monomeric stilbenes |
| Deep Smiles | C/C=CCccO)cccc6O)))/C=C/cccccc6O)))O)))))))))))))/CCC=CC)C |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Stilbenes |
| Scaffold Graph Node Level | C1CCC(CCC2CCCCC2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 549.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2-[(2E)-3,7-dimethylocta-2,6-dienyl]benzene-1,3-diol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 6.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H28O4 |
| Scaffold Graph Node Bond Level | C(=Cc1ccccc1)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OEILZVSHVTYHKL-MZYNZGBKSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.25 |
| Rotatable Bond Count | 7.0 |
| Synonyms | chlorophorin |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C(/C)C, CC=C(C)C, c/C=C/c, cO |
| Compound Name | Chlorophorin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 380.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 380.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 380.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Esol | -6.180643657142857 |
| Inchi | InChI=1S/C24H28O4/c1-16(2)5-4-6-17(3)7-12-21-23(27)13-18(14-24(21)28)8-9-19-10-11-20(25)15-22(19)26/h5,7-11,13-15,25-28H,4,6,12H2,1-3H3/b9-8+,17-7+ |
| Smiles | CC(=CCC/C(=C/CC1=C(C=C(C=C1O)/C=C/C2=C(C=C(C=C2)O)O)O)/C)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Np Classifier Superclass | Stilbenoids |
- 1. Outgoing r'ship
FOUND_INto/from Anaphalis Margaritacea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Milicia Excelsa (Plant) Rel Props:Reference:ISBN:9788185042138