(2Z,4E,6E)-8-[3-(5-carboxypentyl)-2,4,6-trihydroxy-5-methoxyphenyl]-8-oxoocta-2,4,6-trienoic acid
PubChem CID: 5320183
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 162.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Acyl phloroglucinols |
| Deep Smiles | COccO)cC=O)/C=C/C=C/C=CC=O)O)))))))))ccc6O))CCCCCC=O)O))))))))O |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Phenols |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzenetriols and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 667.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2Z,4E,6E)-8-[3-(5-carboxypentyl)-2,4,6-trihydroxy-5-methoxyphenyl]-8-oxoocta-2,4,6-trienoic acid |
| Prediction Hob | 1.0 |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H24O9 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CBVZKEVESCFLRS-UPLAUGARSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2857142857142857 |
| Logs | -3.484 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.585 |
| Synonyms | nodifloridin b, nodiflorin b-lactose |
| Esol Class | Soluble |
| Functional Groups | CC(=O)O, cC(=O)/C=C/C=C/C=CC(=O)O, cO, cOC |
| Compound Name | (2Z,4E,6E)-8-[3-(5-carboxypentyl)-2,4,6-trihydroxy-5-methoxyphenyl]-8-oxoocta-2,4,6-trienoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 420.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 420.142 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 420.4 |
| 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 |
| Esol | -5.6078676 |
| Inchi | InChI=1S/C21H24O9/c1-30-21-19(28)13(9-5-4-8-12-16(25)26)18(27)17(20(21)29)14(22)10-6-2-3-7-11-15(23)24/h2-3,6-7,10-11,27-29H,4-5,8-9,12H2,1H3,(H,23,24)(H,25,26)/b3-2+,10-6+,11-7- |
| Smiles | COC1=C(C(=C(C(=C1O)C(=O)/C=C/C=C/C=C\C(=O)O)O)CCCCCC(=O)O)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 3.0 |
| Egan Rule | False |
| Np Classifier Superclass | Phloroglucinols |
- 1. Outgoing r'ship
FOUND_INto/from Allmania Nodiflora (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Lippia Adoensis (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Lippia Alba (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Lippia Brachypoda (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Lippia Carviodora (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Lippia Citriodora (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Lippia Dulcis (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Lippia Javanica (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Lippia Mexicana (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Lippia Nodiflora (Plant) Rel Props:Source_db:npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Lippia Sidoides (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Phyla Nodiflora (Plant) Rel Props:Source_db:npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Synedrella Nodiflora (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Verbena Nodiflora (Plant) Rel Props:Reference: