Calophyllic acid
PubChem CID: 44257564
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| Compound Synonyms | Calophyllic acid, (Z)-3-(5-hydroxy-2,3,8,8-tetramethyl-4-oxo-2,3-dihydropyrano[2,3-h]chromen-6-yl)-3-phenylprop-2-enoic acid, SCHEMBL7126875, CHEBI:178562, LMPK12100082 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2C1CC(C(C)C1CCCCC1)C1CCCCC21 |
| Np Classifier Class | Pyranocoumarins |
| Deep Smiles | OC=O)/C=CccOCC)C)C=Cc6ccc%10O))C=O)CCO6)C))C))))))))))))/cccccc6 |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | CC(C1CCCCC1)C1CC2C(O)CCOC2C2CCCOC12 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 777.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (Z)-3-(5-hydroxy-2,3,8,8-tetramethyl-4-oxo-2,3-dihydropyrano[2,3-h]chromen-6-yl)-3-phenylprop-2-enoic acid |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 5.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H24O6 |
| Scaffold Graph Node Bond Level | C=C(c1ccccc1)c1cc2c(c3c1OCC=C3)OCCC2=O |
| Inchi Key | SSJOJPHKKKSPGS-ATVHPVEESA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | calophyllic, calophyllic acid |
| Esol Class | Moderately soluble |
| Functional Groups | c/C(c)=CC(=O)O, cC(C)=O, cC=CC, cO, cOC |
| Compound Name | Calophyllic acid |
| Exact Mass | 420.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 420.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 420.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C25H24O6/c1-13-14(2)30-23-16-10-11-25(3,4)31-24(16)19(22(29)20(23)21(13)28)17(12-18(26)27)15-8-6-5-7-9-15/h5-14,29H,1-4H3,(H,26,27)/b17-12- |
| Smiles | CC1C(OC2=C3C=CC(OC3=C(C(=C2C1=O)O)/C(=C\C(=O)O)/C4=CC=CC=C4)(C)C)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Calophyllum Inophyllum (Plant) Rel Props:Reference:ISBN:9788172363178