(2Z,4E,6E)-8-[3-[(E)-6-carboxyhex-5-en-2-yl]-2-hydroxy-5-methoxyphenyl]-8-oxoocta-2,4,6-trienoic acid
PubChem CID: 5320182
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 121.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | COcccC=O)/C=C/C=C/C=CC=O)O)))))))))ccc6)CCC/C=C/C=O)O))))))C)))O |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Phenols |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Methoxyphenols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 675.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2Z,4E,6E)-8-[3-[(E)-6-carboxyhex-5-en-2-yl]-2-hydroxy-5-methoxyphenyl]-8-oxoocta-2,4,6-trienoic acid |
| Prediction Hob | 1.0 |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Xlogp | 4.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H24O7 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AHRYTOIRSZZUSM-VYRIXLJASA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2272727272727272 |
| Logs | -4.052 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.887 |
| Synonyms | nodifloridin a, nodiflorin a |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C/C(=O)O, cC(=O)/C=C/C=C/C=CC(=O)O, cO, cOC |
| Compound Name | (2Z,4E,6E)-8-[3-[(E)-6-carboxyhex-5-en-2-yl]-2-hydroxy-5-methoxyphenyl]-8-oxoocta-2,4,6-trienoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 400.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 400.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 400.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 4.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.420950848275863 |
| Inchi | InChI=1S/C22H24O7/c1-15(9-7-8-12-21(26)27)17-13-16(29-2)14-18(22(17)28)19(23)10-5-3-4-6-11-20(24)25/h3-6,8,10-15,28H,7,9H2,1-2H3,(H,24,25)(H,26,27)/b4-3+,10-5+,11-6-,12-8+ |
| Smiles | CC(CC/C=C/C(=O)O)C1=C(C(=CC(=C1)OC)C(=O)/C=C/C=C/C=C\C(=O)O)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 4.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Phyla Nodiflora (Plant) Rel Props:Reference:ISBN:9788185042053