Isoxanthohumol(Sophora)
PubChem CID: 513197
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| Compound Synonyms | Isoxanthohumol, 521-48-2, Isoxanthohumol(Sophora), 7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one, CHEMBL492828, 7-Hydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-en-1-yl)chroman-4-one, 72247-79-1, 7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-enyl)chroman-4-one, 4H-1-Benzopyran-4-one,2,3-dihydro-7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methyl-2-butenyl)-, (2S)-, (+/-)-Isoxanthohumol, 5-Methylsophoraflavanone B, 2,3-Dihydro-7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methyl-2-buten-1-yl)-4H-1-benzopyran-4-one, 4',7-Dihydroxy-5-methoxy-8-(3-methyl-2-butenyl)-flavanone, , MFCD00238718, UNII-B3BXQ4EZD6, Isoxanthohumol (Standard), 4',7-dihydroxy-5-methoxy-8-prenylflavanone, Isoxanthohumol, HPLC Grade, 5-Methyl-8-prenylnaringenin, SCHEMBL904557, HY-N2584AR, HY-N2584A, CHEBI:171798, Isoxanthohumol, >=99% (HPLC), Isoxanthohumol, analytical standard, BCP23864, BDBM50252521, LMPK12140553, FI45719, SMP2_000215, NCGC00390429-01, 2,3-Dihydro-7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methyl-2-buten-1-yl)-4H-1-benzopyran-4-one, DA-54471, MS-25527, 7,4'-Dihydroxy-5-methoxy-8-prenylflavanone, CS-0064440, 4',7-dihydroxy-5-methoxy-8-c-prenylflavanone, C22606, G81163, Q6086616, Isoxanthohumol, primary pharmaceutical reference standard, 7-hydroxy-2-(4-hydroxy-phenyl)-5-methoxy-8-(3-methyl-but-2-enyl)-chroman-4-one, 2,3-Dihydro-7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methyl-2-butenyl)-4h-1-benzopyran-4-one, 4H-1-Benzopyran-4-one, 2,3-dihydro-7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methyl-2-butenyl)-, 7-Hydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methyl-2-butenyl)-2,3-dihydro-4H-chromen-4-one # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavanones |
| Deep Smiles | COcccO)ccc6C=O)CCO6)cccccc6))O))))))))))CC=CC)C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Flavonoids |
| Description | Isolated from hop (Humulus lupulus). Isoxanthohumol is a biomarker for the consumption of beer. Isoxanthohumol is found in beer and alcoholic beverages. |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | Flavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 518.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P56817, O15530, P17252, Q04759, n.a., Q64669, P03372, O75762 |
| Iupac Name | 7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Class | Flavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT740, NPT1699, NPT182, NPT887, NPT108 |
| Xlogp | 4.1 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavans |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H22O5 |
| Scaffold Graph Node Bond Level | O=C1CC(c2ccccc2)Oc2ccccc21 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YKGCBLWILMDSAV-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2857142857142857 |
| Logs | -3.842 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.482 |
| Synonyms | 4',7-Dihydroxy-5-methoxy-8-prenylflavanone, 5-Methyl-8-prenylnaringenin, 7,4'-Dihydroxy-5-methoxy-8-prenylflavanone, Isoxanthohumol, isoxanthohumol |
| Substituent Name | 8-prenylated flavanone, Methoxyflavonoid skeleton, 5-methoxyflavonoid-skeleton, Hydroxyflavonoid, Flavanone, 7-hydroxyflavonoid, 4'-hydroxyflavonoid, Chromone, 1-benzopyran, Methoxyphenol, Benzopyran, Chromane, Aryl alkyl ketone, Aryl ketone, Anisole, Phenol, Alkyl aryl ether, Benzenoid, Monocyclic benzene moiety, Ketone, Oxacycle, Organoheterocyclic compound, Ether, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aromatic heteropolycyclic compound |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, cC(C)=O, cO, cOC |
| Compound Name | Isoxanthohumol(Sophora) |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 354.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 354.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.691530861538462 |
| Inchi | InChI=1S/C21H22O5/c1-12(2)4-9-15-16(23)10-19(25-3)20-17(24)11-18(26-21(15)20)13-5-7-14(22)8-6-13/h4-8,10,18,22-23H,9,11H2,1-3H3 |
| Smiles | CC(=CCC1=C2C(=C(C=C1O)OC)C(=O)CC(O2)C3=CC=C(C=C3)O)C |
| Nring | 3.0 |
| 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 Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Sophora Flavescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all