SB 202742
PubChem CID: 6439182
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| Compound Synonyms | 124576-72-3, SB 202742, 2-(8,11,14-Heptadecatrienyl)-6-hydroxybenzoic acid, 2-[(8E,11E,14E)-heptadeca-8,11,14-trienyl]-6-hydroxybenzoic acid, SB-202742, Benzoic acid, 2-(8,11,14-heptadecatrienyl)-6-hydroxy-, 2-[(8E,11E,14E)-8,11,14-Heptadecatrien-1-yl]-6-hydroxybenzoic acid, AKOS040749409 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Catechols with side chains |
| Deep Smiles | CC/C=C/C/C=C/C/C=C/CCCCCCCcccccc6C=O)O)))O |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 464.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[(8E,11E,14E)-heptadeca-8,11,14-trienyl]-6-hydroxybenzoic acid |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Xlogp | 8.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H34O3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | MBYMHCHZLAJVRK-IUQGRGSQSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 14.0 |
| Synonyms | sb-202742 [6-{heptadecatrien-8(z),11(z),14(z)-yl}-2-hydroxy-benzoic acid] |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C/C, cC(=O)O, cO |
| Compound Name | SB 202742 |
| Exact Mass | 370.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.251 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 370.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C24H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(25)23(21)24(26)27/h3-4,6-7,9-10,17,19-20,25H,2,5,8,11-16,18H2,1H3,(H,26,27)/b4-3+,7-6+,10-9+ |
| Smiles | CC/C=C/C/C=C/C/C=C/CCCCCCCC1=C(C(=CC=C1)O)C(=O)O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 3.0 |
| Egan Rule | False |
| Np Classifier Superclass | Aromatic polyketides |
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