5-Hydroxy-2,2-dimethyl-6-(2-methylbutanoyl)-10-phenylpyrano[2,3-f]chromen-8-one
PubChem CID: 12314461
Connections displayed (default: 10).
Loading graph...
| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC3CCCCC3C2C(C2CCCCC2)C1 |
| Np Classifier Class | Pyranocoumarins, Simple coumarins |
| Deep Smiles | CCCC=O)ccO)cC=CCOc6cc%10oc=O)cc6cccccc6))))))))))))))C)C))))))))C |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Neoflavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)C2C(CCC3CCCOC32)O1 |
| Classyfire Subclass | Prenylated neoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 745.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-2,2-dimethyl-6-(2-methylbutanoyl)-10-phenylpyrano[2,3-f]chromen-8-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 5.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H24O5 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)c2c3c(ccc2o1)C=CCO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MIXHWJJKSJFGCZ-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.28 |
| Logs | -4.128 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.358 |
| Synonyms | ponnalide |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cC(C)=O, cC=CC, cO, cOC, coc |
| Compound Name | 5-Hydroxy-2,2-dimethyl-6-(2-methylbutanoyl)-10-phenylpyrano[2,3-f]chromen-8-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 404.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 404.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.370031066666666 |
| Inchi | InChI=1S/C25H24O5/c1-5-14(2)21(27)20-22(28)16-11-12-25(3,4)30-23(16)19-17(13-18(26)29-24(19)20)15-9-7-6-8-10-15/h6-14,28H,5H2,1-4H3 |
| Smiles | CCC(C)C(=O)C1=C2C(=C3C(=C1O)C=CC(O3)(C)C)C(=CC(=O)O2)C4=CC=CC=C4 |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Coumarins |
- 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: