3,8'-Biapigenin
PubChem CID: 10414856
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| Compound Synonyms | 3,8'-Biapigenin, 101140-06-1, 3,8''-biapigenin, biapigenin, 13,Ii8-Biapigenin, CHEMBL515252, 3-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one, Biapigenin, I3,II8-Biapigenin, [3,8'-Bi-4H-1-benzopyran]-4,4'-dione, 5,5',7,7'-tetrahydroxy-2,2'-bis(4-hydroxyphenyl)-, 4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone, 5,5',7,7'-Tetrahydroxy-2,2'-bis(4-hydroxyphenyl)-4H,4'H-[3,8'-bichromene]-4,4'-dione, 3,8''''-biapigenin, MLS000877033, SCHEMBL617814, MEGxp0_000393, ACon1_000118, CHEBI:192848, cid_10414856, DTXSID301318358, HMS2270H19, HY-N1799, BDBM50259862, AKOS022184825, I3,II8-Biapigenin, analytical standard, DA-49521, FS-10070, PD151053, SMR000440615, CS-0017652, NS00097322, BRD-K19704761-001-01-8, B0005-189866, 5,5',7,7'-TETRAHYDROXY-2,2'-BIS(4-HYDROXYPHENYL)-[3,8'-BICHROMENE]-4,4'-DIONE, 5,5',7,7'-Tetrahydroxy-2,2'-bis(4-hydroxyphenyl)-[3,8'-bi-4H-1-benzopyran]-4,4'-dione, 9CI |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 174.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2C1CCCC2C1C(C)C2CCCCC2CC1C1CCCCC1 |
| Np Classifier Class | Flavones |
| Deep Smiles | Occcccc6))ccc=O)cco6)cccc6O)))O))ccoccc6=O))cO)ccc6)O)))))))cccccc6))O |
| Heavy Atom Count | 40.0 |
| Classyfire Class | Flavonoids |
| Description | Isolated from Fagopyrum esculentum (buckwheat). 3,8''-Biapigenin is found in cereals and cereal products. |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2C1CCCC2C1C(O)C2CCCCC2OC1C1CCCCC1 |
| Classyfire Subclass | Biflavonoids and polyflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P08684, P46063, B2RXH2, P27695, P10636, P14618, Q9F4F7, Q194T2, P02791, Q07820, P54132, P06746, P04062, O75164, Q9UIF8, O95149, Q9UNA4, P39748, Q9Y253, Q9UBT6, P07378, O75496, P63165, Q14191, Q13526, Q13148, Q03431, P53350, O95398, P35821, P18031 |
| Iupac Name | 3-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one |
| Prediction Hob | 0.0 |
| Class | Flavonoids |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT109, NPT47, NPT48, NPT49, NPT51, NPT52, NPT57, NPT58, NPT59, NPT178 |
| Xlogp | 5.0 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Biflavonoids and polyflavonoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H18O10 |
| Scaffold Graph Node Bond Level | O=c1c(-c2cccc3c(=O)cc(-c4ccccc4)oc23)c(-c2ccccc2)oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IQAMTZLKUHMPPE-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.0 |
| Logs | -5.12 |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Logd | 2.348 |
| Synonyms | 1,3-Benzodioxole-5-propanol, alpha-methyl-, 5-acetate, 1,3-Benzodioxole-5-propanol, alpha-methyl-, acetate, 3-(1,3-Benzodioxol-5-yl)-1-methylpropyl acetate, 3,8''-Biapigenin, 4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone, 5,5',7,7'-Tetrahydroxy-2,2'-bis(4-hydroxyphenyl)-[3,8'-bi-4H-1-benzopyran]-4,4'-dione, 9CI, alpha-Methyl-1,3-benzodioxole-5-propanol, acetate, 13Ii8-biapigenin, 38'-Biapigenin, 5,5',7,7'-Tetrahydroxy-2,2'-bis(4-hydroxyphenyl)-[3,8'-bi-4H-1-benzopyran]-4,4'-dione, 9ci, 1(3)-11(8)-biapigenin, 4,4,5,5,7,7-hexahydroxy-3,8-biflavone |
| Substituent Name | Bi- and polyflavonoid skeleton, Pyranoisoflavonoid, Hydroxyisoflavonoid, Isoflavone, Hydroxyflavonoid, Flavone, 7-hydroxyflavonoid, 5-hydroxyflavonoid, 4'-hydroxyflavonoid, Isoflavonoid, Isoflavonoid skeleton, Chromone, 1-benzopyran, Benzopyran, Resorcinol, Pyranone, Phenol, Benzenoid, Pyran, Monocyclic benzene moiety, Heteroaromatic compound, Vinylogous acid, Oxacycle, Organoheterocyclic compound, Hydrocarbon derivative, Organooxygen compound, Aromatic heteropolycyclic compound |
| Esol Class | Poorly soluble |
| Functional Groups | c=O, cO, coc |
| Compound Name | 3,8'-Biapigenin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 538.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 538.09 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 538.5 |
| Gi Absorption | False |
| 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 | False |
| Esol | -6.092476800000001 |
| Inchi | InChI=1S/C30H18O10/c31-15-5-1-13(2-6-15)22-12-21(37)24-19(35)11-20(36)26(30(24)39-22)27-28(38)25-18(34)9-17(33)10-23(25)40-29(27)14-3-7-16(32)8-4-14/h1-12,31-36H |
| Smiles | C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O)O |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Biflavonoids and polyflavonoids |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Fagopyrum Esculentum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Garcinia Xanthochymus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Hypericum Perforatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Hypericum Scabrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all