Isoginkgetin
PubChem CID: 5318569
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| Compound Synonyms | Isoginkgetin, 548-19-6, iso-ginkgetin, 4',4'''-Dimethylamentoflavone, 8-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxyphenyl]-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one, CHEBI:79087, DTXSID00203271, 3''',8-Biflavone, 5,5'',7,7''-tetrahydroxy-4',4'''-dimethoxy-, 8-(5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenyl)-5,7-dihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one, 8-[5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenyl]-5,7-dihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one, 4H-1-Benzopyran-4-one, 8-(5-(5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl)-2-methoxyphenyl)-5,7-dihydroxy-2-(4-methoxyphenyl)-, 8-(5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxyphenyl)-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one, Spectrum_000406, Isoginkgetin (Standard), SpecPlus_000433, Spectrum2_000302, Spectrum3_001112, Spectrum4_001945, Spectrum5_000819, BSPBio_002844, KBioGR_002352, KBioSS_000886, DivK1c_006529, SPBio_000264, SCHEMBL22459983, HY-N2117R, KBio1_001473, KBio2_000886, KBio2_003454, KBio2_006022, KBio3_002064, DTXCID00125762, HUOOMAOYXQFIDQ-UHFFFAOYSA-N, BCP22629, HY-N2117, CCG-38579, MFCD00597035, AKOS032948383, CS-5763, SDCCGMLS-0066448.P001, NCGC00094722-01, NCGC00094722-02, NCGC00178438-01, AC-35025, BS-17123, DA-64539, A870346, AA-504/21125013, BRD-K72661036-001-02-1, Q27148149, B0005-464617, IgG |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 152.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCC(C3CCCC4C(C)CC(C5CCCCC5)CC43)C2)CC2CCCCC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | COcccccc6))ccc=O)cco6)cccc6O)))O))cccccc6OC)))))ccc=O)cco6)cccc6O)))O |
| Heavy Atom Count | 42.0 |
| Classyfire Class | Flavonoids |
| Description | From leaves of Ginkgo biloba (ginkgo). Isoginkgetin is found in ginkgo nuts and fats and oils. |
| Scaffold Graph Node Level | OC1CC(C2CCCC(C3CCCC4C(O)CC(C5CCCCC5)OC43)C2)OC2CCCCC12 |
| Classyfire Subclass | Biflavonoids and polyflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P56817, P02545, Q03164, Q99714, P68871, P10636, P04637, P08684, O94782, Q9NUW8, Q9NPD5, Q9Y6L6, n.a., P05067 |
| Iupac Name | 8-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxyphenyl]-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one |
| Prediction Hob | 0.0 |
| Class | Flavonoids |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT740, NPT483, NPT149, NPT2930, NPT51, NPT539, NPT109, NPT78 |
| Xlogp | 5.7 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Biflavonoids and polyflavonoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H22O10 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2cccc(-c3cccc4c(=O)cc(-c5ccccc5)oc34)c2)oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HUOOMAOYXQFIDQ-UHFFFAOYSA-N |
| Silicos It Class | Insoluble |
| Fcsp3 | 0.0625 |
| Logs | -4.574 |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Logd | 2.482 |
| Synonyms | 4',4'''-Dimethylamentoflavone, Iso-ginkgetin, Isoginkgetin, Sciadopitysin, 4',4'''-dimethylamentoflavone, ginkgetin, iso, isoginkgetin |
| Esol Class | Poorly soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | Isoginkgetin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 566.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 566.121 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 566.5 |
| 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 | -6.175521123809526 |
| Inchi | InChI=1S/C32H22O10/c1-39-18-6-3-15(4-7-18)26-14-24(38)31-22(36)12-21(35)29(32(31)42-26)19-9-16(5-8-25(19)40-2)27-13-23(37)30-20(34)10-17(33)11-28(30)41-27/h3-14,33-36H,1-2H3 |
| Smiles | COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)OC |
| 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 Afrocarpus Gracilior (Plant) Rel Props:Reference:ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Cycas Circinalis (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042084 - 3. Outgoing r'ship
FOUND_INto/from Cycas Rumphii (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042114 - 4. Outgoing r'ship
FOUND_INto/from Epimedium Koreanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Ginkgo Biloba (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Podocarpus Elongatus (Plant) Rel Props:Reference:ISBN:9788185042084 - 7. Outgoing r'ship
FOUND_INto/from Podocarpus Neriifolius (Plant) Rel Props:Reference:ISBN:9788185042084 - 8. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all