Macaflavone I
PubChem CID: 44258685
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| Compound Synonyms | Macaflavone I, 8-(3,4-dihydroxyphenyl)-7-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one, 8-(3,4-dihydroxyphenyl)-7-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano(3,2-g)chromen-6-one, CHEBI:178563, LMPK12111564, 102848-03-3 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CC3CCCCC3CC12 |
| Np Classifier Class | Flavonols |
| Deep Smiles | CC=CCccOCC)C)C=Cc6ccc%10occccccc6)O))O)))))cc6=O))O))))))))))))))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CC3OCCCC3CC12 |
| Classyfire Subclass | Flavones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 805.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-(3,4-dihydroxyphenyl)-7-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 5.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H24O6 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2cc3c(cc12)C=CCO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NRGDUDNBWFMMIW-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.24 |
| Logs | -2.586 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.566 |
| Synonyms | macaflavone i |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, c=O, cC=CC, cO, cOC, coc |
| Compound Name | Macaflavone I |
| Prediction Hob Swissadme | 0.0 |
| 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 | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.522493683870968 |
| Inchi | InChI=1S/C25H24O6/c1-13(2)5-7-16-22-15(9-10-25(3,4)31-22)11-17-20(28)21(29)23(30-24(16)17)14-6-8-18(26)19(27)12-14/h5-6,8-12,26-27,29H,7H2,1-4H3 |
| Smiles | CC(=CCC1=C2C(=CC3=C1OC(=C(C3=O)O)C4=CC(=C(C=C4)O)O)C=CC(O2)(C)C)C |
| Nring | 4.0 |
| 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 Macaranga Indica (Plant) Rel Props:Reference:ISBN:9770972795006 - 2. Outgoing r'ship
FOUND_INto/from Rubia Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all