Apetalolide
PubChem CID: 11047986
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| Compound Synonyms | Apetalolide, 5-methoxy-8,8-dimethyl-6-((E)-2-methylbut-2-enoyl)-4-phenylpyrano(2,3-h)chromen-2-one, 5-methoxy-8,8-dimethyl-6-[(E)-2-methylbut-2-enoyl]-4-phenylpyrano[2,3-h]chromen-2-one, LMPK12100025, 22562-09-0 |
|---|---|
| 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 | CC1CC(C2CCCCC2)C2CCC3CCCCC3C2C1 |
| Np Classifier Class | Pyranocoumarins, Simple coumarins |
| Deep Smiles | C/C=C/C=O)ccOC))cccc=O)oc6cc%10OCC)C)C=C6))))))))))cccccc6)))))))))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Neoflavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)C2CCC3OCCCC3C2O1 |
| 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-8,8-dimethyl-6-[(E)-2-methylbut-2-enoyl]-4-phenylpyrano[2,3-h]chromen-2-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)c2ccc3c(c2o1)C=CCO3 |
| Inchi Key | IGOQXOXLHZFPHW-GIDUJCDVSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | apetalolide |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cC(=O)/C(C)=C/C, cC=CC, cOC, coc |
| Compound Name | Apetalolide |
| 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)21-24-17(12-13-26(3,4)31-24)23-20(25(21)29-5)18(14-19(27)30-23)16-10-8-7-9-11-16/h6-14H,1-5H3/b15-6+ |
| Smiles | C/C=C(\C)/C(=O)C1=C2C(=C3C(=C1OC)C(=CC(=O)O3)C4=CC=CC=C4)C=CC(O2)(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 Apetalum (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172360481