Calophyllolide
PubChem CID: 5281392
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| Compound Synonyms | Calophyllolide, Calophyllolid, 548-27-6, BRN 0061648, 5-methoxy-2,2-dimethyl-6-[(E)-2-methylbut-2-enoyl]-10-phenylpyrano[2,3-f]chromen-8-one, 5-19-06-00471 (Beilstein Handbook Reference), 2H,8H-Benzo(1,2-b,3,4-b')dipyran-8-one, 5-methoxy-2,2-dimethyl-6-(2-methylcrotonoyl)-10-phenyl-, (E)-, 5-Methoxy-2,2-dimethyl-6-(2-methyl-1-oxo-2-butenyl)-10-phenyl-2H,8H-benzo(1,2-B':3,4-B')-dipyran-8-one, 5-methoxy-2,2-dimethyl-6-((E)-2-methylbut-2-enoyl)-10-phenylpyrano(2,3-f)chromen-8-one, 5-Methoxy-2,2-dimethyl-6-((2E)-2-methylbut-2-enoyl)-10-phenyl-2H,8H-pyrano(2,3-f)chromen-8-one, 5-METHOXY-2,2-DIMETHYL-6-[(2E)-2-METHYLBUT-2-ENOYL]-10-PHENYL-2H,8H-PYRANO[2,3-F]CHROMEN-8-ONE, CHEBI:3328, SCHEMBL2146479, DTXSID501317237, LMPK12100001, C09158, Q27106024, 5-Methoxy-2,2-dimethyl-6-[(2E)-2-methylbut-2-enoyl]-10-phenyl- 2H,8H-pyrano[2,3-f]chromen-8-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 61.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC3CCCCC3C2C(C2CCCCC2)C1 |
| Np Classifier Class | Pyranocoumarins, Simple coumarins |
| Deep Smiles | C/C=C/C=O)ccOC))cC=CCOc6cc%10oc=O)cc6cccccc6))))))))))))))C)C))))))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Neoflavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)C2C(CCC3CCCOC32)O1 |
| Classyfire Subclass | Prenylated neoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 814.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-methoxy-2,2-dimethyl-6-[(E)-2-methylbut-2-enoyl]-10-phenylpyrano[2,3-f]chromen-8-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H24O5 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)c2c3c(ccc2o1)C=CCO3 |
| Inchi Key | PMBLOLOJQZPEND-GIDUJCDVSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | calophyllolide |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cC(=O)/C(C)=C/C, cC=CC, cOC, coc |
| Compound Name | Calophyllolide |
| Exact Mass | 416.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 416.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C26H24O5/c1-6-15(2)22(28)21-23(29-5)17-12-13-26(3,4)31-24(17)20-18(14-19(27)30-25(20)21)16-10-8-7-9-11-16/h6-14H,1-5H3/b15-6+ |
| Smiles | C/C=C(\C)/C(=O)C1=C(C2=C(C3=C1OC(=O)C=C3C4=CC=CC=C4)OC(C=C2)(C)C)OC |
| 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:https://www.ncbi.nlm.nih.gov/pubmed/15474565