Gancaonin P 3'methyl ether
PubChem CID: 5317483
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| Compound Synonyms | THMIF, Gancaonin P-3'-methyl ether, Gancaonin P 3'methyl ether, 151776-21-5, Gancaonin P-3'-methylether, 3'-O-Methylgancaonin P, 3,5,7,4'-Tetrahydroxy-3'-methoxy-6-isoprenylflavone, 3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one, gancaonin P-3/'-methyl ether, DTXSID10164869, CHEBI:175905, LMPK12112394, 3,4',5,7-Tetrahydroxy-3'-methoxy-6-prenylflavone, 3,5,7-Trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavonols |
| Deep Smiles | COcccccc6O))))cocccO)ccc6c=O)c%10O))))O))CC=CC)C |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Flavonoids |
| Description | Constituent of Glycyrrhiza uralensis (Chinese licorice). 3'-Methylgancaonin P is found in herbs and spices. |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | Flavones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 651.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one |
| Prediction Hob | 1.0 |
| Class | Flavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.4 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H20O7 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UXTFKMCFQVSJLL-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1904761904761904 |
| Logs | -3.388 |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Logd | 2.313 |
| Synonyms | 3,4',5,7-Tetrahydroxy-3'-methoxy-6-prenylflavone, 3,5,7-Trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one, 3,5,7,4'-Tetrahydroxy-3'-methoxy-6-isoprenylflavone, 3'-Methylgancaonin P, 3'-O-Methylgancaonin P, Gancaonin P 3'methyl ether, Gancaonin P-3'-methyl ether, Gancaonin P-3'-methylether, Thmif, gancaonin p-3-methylether |
| Substituent Name | 6-prenylated flavone, Methoxyflavonoid skeleton, 3-hydroxyflavone, 3p-methoxyflavonoid-skeleton, Hydroxyflavonoid, 7-hydroxyflavonoid, 5-hydroxyflavonoid, 4'-hydroxyflavonoid, 3-hydroxyflavonoid, Chromone, 1-benzopyran, Methoxyphenol, Benzopyran, Methoxybenzene, Resorcinol, Phenol ether, Anisole, Pyranone, Phenol, Alkyl aryl ether, Benzenoid, Pyran, Monocyclic benzene moiety, Heteroaromatic compound, Vinylogous acid, Polyol, Oxacycle, Organoheterocyclic compound, Ether, Hydrocarbon derivative, Organooxygen compound, Aromatic heteropolycyclic compound |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, c=O, cO, cOC, coc |
| Compound Name | Gancaonin P 3'methyl ether |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 384.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 384.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 384.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -4.801237942857143 |
| Inchi | InChI=1S/C21H20O7/c1-10(2)4-6-12-14(23)9-16-17(18(12)24)19(25)20(26)21(28-16)11-5-7-13(22)15(8-11)27-3/h4-5,7-9,22-24,26H,6H2,1-3H3 |
| Smiles | CC(=CCC1=C(C2=C(C=C1O)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)OC)O)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 6-prenylated flavones |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Mitracarpus Scaber (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all