3-[5-Hydroxy-2,3-dimethyl-8-(3-methylbut-2-enyl)-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-4,7-dioxo-2,3-dihydrochromen-6-yl]-3-phenylpropanoic acid
PubChem CID: 12302262
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCC(C)C2CC1CC1CCCCC1 |
| Np Classifier Class | Polyprenylated cyclic polyketides (Hop meroterpenoids) |
| Deep Smiles | CC=CCCCCC=C)C))CC=CC)C))))))C=CC=O)CCO6)C))C)))C=CC6=O))Ccccccc6))))))CC=O)O)))))O)))))))C |
| Heavy Atom Count | 41.0 |
| Classyfire Class | Phenylpropanoic acids |
| Scaffold Graph Node Level | OC1CC2OCCC(O)C2CC1CC1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[5-hydroxy-2,3-dimethyl-8-(3-methylbut-2-enyl)-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-4,7-dioxo-2,3-dihydrochromen-6-yl]-3-phenylpropanoic acid |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 7.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C35H44O6 |
| Scaffold Graph Node Bond Level | O=C1CC2=C(C=C1Cc1ccccc1)C(=O)CCO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WMAJMUHAAGXJIK-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.4571428571428571 |
| Logs | -5.063 |
| Rotatable Bond Count | 11.0 |
| Logd | 5.329 |
| Synonyms | calophynic, calophynic acid |
| Esol Class | Poorly soluble |
| Functional Groups | C=C(C)C, CC(=O)O, CC1=C(O)C2=C(CC1=O)OCCC2=O, CC=C(C)C |
| Compound Name | 3-[5-Hydroxy-2,3-dimethyl-8-(3-methylbut-2-enyl)-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-4,7-dioxo-2,3-dihydrochromen-6-yl]-3-phenylpropanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 560.314 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 560.314 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 560.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -7.56242488292683 |
| Inchi | InChI=1S/C35H44O6/c1-20(2)14-15-26(22(5)6)19-35(17-16-21(3)4)33(40)29(27(18-28(36)37)25-12-10-9-11-13-25)32(39)30-31(38)23(7)24(8)41-34(30)35/h9-14,16,23-24,26-27,39H,5,15,17-19H2,1-4,6-8H3,(H,36,37) |
| Smiles | CC1C(OC2=C(C1=O)C(=C(C(=O)C2(CC=C(C)C)CC(CC=C(C)C)C(=C)C)C(CC(=O)O)C3=CC=CC=C3)O)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Polyketides, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Meroterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Calophyllum Apetalum (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Calophyllum Austroindicum (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Calophyllum Brasiliense (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Calophyllum Calaba (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Calophyllum Caledonicum (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Calophyllum Dispar (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Calophyllum Inophyllum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Calophyllum Lanigerum (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Calophyllum Moonii (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Calophyllum Polyanthum (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Calophyllum Soulattri (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Calophyllum Teysmannii (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Calophyllum Thwaitesii (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Calophyllum Tomentosum (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Calophyllum Trapezifolium (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Jasminum Calophyllum (Plant) Rel Props:Reference: