Isotectorigenin
PubChem CID: 5353911
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| Compound Synonyms | psi-tectorigenin, Isotectorigenin, 13111-57-4, Pseudotectorigenin, 5,7-Dihydroxy-3-(4-hydroxyphenyl)-8-methoxy-4H-chromen-4-one, 5,7-dihydroxy-3-(4-hydroxyphenyl)-8-methoxychromen-4-one, UNII-8HXB4THX7F, 8HXB4THX7F, 5,7,4'-Trihydroxy-8-methoxyisoflavone, BRN 0305254, .PSI.-TECTORIGENIN, 4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-(4-hydroxyphenyl)-8-methoxy-, 5,7-Dihydroxy-3-(4-hydroxyphenyl)-8-methoxy-4H-1-benzopyran-4-one, DTXSID00156899, 5,7-DIHYDROXY-3-[4-HYDROXYPHENYL]-8-METHOXY-4H-1-BENZOPYRAN-4-ONE, psi -Tectorigenin, SCHEMBL571713, CHEMBL242741, CHEBI:206201, UYLQOGTYNFVQQX-UHFFFAOYSA-N, BDBM50025622, LMPK12050429, SMP1_000231, Isoflavone, 4',5,7-trihydroxy-8-methoxy-, Q3409943 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2CCC1C1CCCCC1 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | COccO)cccc6occc6=O))cccccc6))O))))))))))O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Isoflavonoids |
| Description | Isolated from Dalbergia sissoo bark, Millettia auriculata seeds and metabolite of Aspergillus niger [CCD] A polyphenol metabolite detected in biological fluids [PhenolExplorer] |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2CCCCC21 |
| Classyfire Subclass | Isoflav-2-enes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 454.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P14916, P00533 |
| Iupac Name | 5,7-dihydroxy-3-(4-hydroxyphenyl)-8-methoxychromen-4-one |
| Prediction Hob | 1.0 |
| Class | Isoflavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.6 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Isoflav-2-enes |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H12O6 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccccc2)coc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UYLQOGTYNFVQQX-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.0625 |
| Logs | -3.643 |
| Rotatable Bond Count | 2.0 |
| State | solid |
| Logd | 2.489 |
| Synonyms | 4',5,7-Trihydroxy-8-methoxyisoflavone, Pseudotectorigenin, isotectorigenin |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | Isotectorigenin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 300.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.063 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 300.26 |
| 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 | -3.273331018181818 |
| Inchi | InChI=1S/C16H12O6/c1-21-15-12(19)6-11(18)13-14(20)10(7-22-16(13)15)8-2-4-9(17)5-3-8/h2-7,17-19H,1H3 |
| Smiles | COC1=C(C=C(C2=C1OC=C(C2=O)C3=CC=C(C=C3)O)O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Isoflavones |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Dalbergia Sissoo (Plant) Rel Props:Reference:ISBN:9788172363178 - 2. Outgoing r'ship
FOUND_INto/from Iris Domestica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Iris Tectorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all