2-Hydroxy-4-methoxy-3-(3-methyl-2-butenyl)-6-(2-phenylethenyl)benzoic acid
PubChem CID: 9819225
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 87402-84-4, Cajanine, cajaninstilbene acid, 2-Hydroxy-4-methoxy-3-(3-methyl-2-butenyl)-6-(2-phenylethenyl)benzoic acid, 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-phenylethenyl]benzoic Acid, Benzoic acid, 2-hydroxy-4-methoxy-3-(3-methyl-2-buten-1-yl)-6-[(1E)-2-phenylethenyl]-, SCHEMBL6227923, CHEMBL3596977, CHEBI:174548, DTXSID701315168, EX-A6194, AKOS040734182, FS-8514, NCGC00385333-01, NS00097169, 2-Hydroxy-4-methoxy-3-prenyl-6-styrylbenzoic acid, (E)-2-hydroxy-4-methoxy-3-(3-methylbut-2-en-1-yl)-6-styrylbenzoic acid, (E)-2-Hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-styrylbenzoic acid, 2-hydroxy-4-methoxy-3-(3-methylbut-2-en-1-yl)-6-[(E)-2-phenylethenyl]benzoic acid |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Description | Constituent of Cajanus cajan (pigeon pea). 2-Hydroxy-4-methoxy-3-(3-methyl-2-butenyl)-6-(2-phenylethenyl)benzoic acid is found in pulses. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 486.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-phenylethenyl]benzoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 5.8 |
| Molecular Formula | C21H22O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XPDYDSQPCFQSLH-ZHACJKMWSA-N |
| Fcsp3 | 0.1904761904761904 |
| Logs | -4.064 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.396 |
| Synonyms | 2-Hydroxy-4-methoxy-3-(3-methyl-2-butenyl)-6-(2-phenylethenyl)benzoic acid, 2-Hydroxy-4-methoxy-3-prenyl-6-styrylbenzoic acid |
| Compound Name | 2-Hydroxy-4-methoxy-3-(3-methyl-2-butenyl)-6-(2-phenylethenyl)benzoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 338.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 338.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.5575986 |
| Inchi | InChI=1S/C21H22O4/c1-14(2)9-12-17-18(25-3)13-16(19(20(17)22)21(23)24)11-10-15-7-5-4-6-8-15/h4-11,13,22H,12H2,1-3H3,(H,23,24)/b11-10+ |
| Smiles | CC(=CCC1=C(C=C(C(=C1O)C(=O)O)/C=C/C2=CC=CC=C2)OC)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Helioscopia (Plant) Rel Props:Source_db:cmaup_ingredients