Asplenetin
PubChem CID: 44258253
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| Compound Synonyms | Asplenetin, 5,7-dihydroxy-3-(3-methylbutyl)-2-(3,4,5-trihydroxyphenyl)chromen-4-one, CHEBI:185283, LMPK12110846, 3-c-(3-methylbutyl)-5,7,3',4',5'-pentahydroxyflavone, 97180-29-5 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | CCCCccoccc6=O))cO)ccc6)O)))))))cccO)ccc6)O))O)))))))))C |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | Flavones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 575.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7-dihydroxy-3-(3-methylbutyl)-2-(3,4,5-trihydroxyphenyl)chromen-4-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H20O7 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccccc12 |
| Inchi Key | SHVBBRIPECWRKL-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | asplenetin |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cO, coc |
| Compound Name | Asplenetin |
| Exact Mass | 372.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 372.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 372.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H20O7/c1-9(2)3-4-12-18(25)17-13(22)7-11(21)8-16(17)27-20(12)10-5-14(23)19(26)15(24)6-10/h5-9,21-24,26H,3-4H2,1-2H3 |
| Smiles | CC(C)CCC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C(=C3)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Launaea Aspleniifolia (Plant) Rel Props:Reference:ISBN:9770972795006