Isoprunetin
PubChem CID: 5748551
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| Compound Synonyms | 5-O-Methylgenistein, Isoprunetin, 4569-98-6, 5--O-Methylgenistein, 4H-1-Benzopyran-4-one, 7-hydroxy-3-(4-hydroxyphenyl)-5-methoxy-, 7-Hydroxy-3-(4-hydroxyphenyl)-5-methoxy-4H-1-benzopyran-4-one, 7-hydroxy-3-(4-hydroxyphenyl)-5-methoxychromen-4-one, Q2UG76ML8U, 7-Hydroxy-3-(4-hydroxyphenyl)-5-methoxy-4H-chromen-4-one, UNII-Q2UG76ML8U, DTXSID00196598, 4',7-Dihydroxy-5-methoxyisoflavone, 5-methoxydaidzein, MLS000877004, MEGxp0_000246, SCHEMBL2146848, CHEMBL1479463, ACon1_000367, DTXCID40119089, HMS2270K04, EAA56998, HY-N9134, LMPK12050338, AKOS030553485, Isoprunetin, >=95% (LC/MS-ELSD), NCGC00169144-01, SMR000440622, CS-0158830, NS00097259, ISOFLAVONE, 4',7-DIHYDROXY-5-METHOXY-, Q4639636, BRD-K92298498-001-01-1 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2CCC1C1CCCCC1 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | COcccO)ccc6c=O)cco6))cccccc6))O |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Isoflavonoids |
| Description | 5-o-methylgenistein is a member of the class of compounds known as isoflavones. Isoflavones are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom. Thus, 5-o-methylgenistein is considered to be a flavonoid lipid molecule. 5-o-methylgenistein is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 5-o-methylgenistein can be found in scarlet bean, which makes 5-o-methylgenistein a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2CCCCC21 |
| Classyfire Subclass | Isoflav-2-enes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 424.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | B2RXH2, P06746, Q96QE3, Q9UNA4, P08659, O75496, P43220 |
| Iupac Name | 7-hydroxy-3-(4-hydroxyphenyl)-5-methoxychromen-4-one |
| Prediction Hob | 1.0 |
| Class | Isoflavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT48, NPT59 |
| Xlogp | 2.4 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Isoflav-2-enes |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H12O5 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccccc2)coc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YSINCDVRUMTOPK-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.0625 |
| Logs | -3.641 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.551 |
| Synonyms | Isoprunetin, 5-0-methylgenistein |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | Isoprunetin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 284.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 284.068 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 284.26 |
| 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 | -3.0737649238095233 |
| Inchi | InChI=1S/C16H12O5/c1-20-13-6-11(18)7-14-15(13)16(19)12(8-21-14)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3 |
| Smiles | COC1=CC(=CC2=C1C(=O)C(=CO2)C3=CC=C(C=C3)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 Amaranthus Spinosus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Arum Maximum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Chamomilla Recutita (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Cistanche Salsa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Garcinia Oblongifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Garuga Pinnata (Plant) Rel Props:Source_db:npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Heliotropium Hirsutissimum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Inulanthera Calva (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Lupinus Luteus (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 10. Outgoing r'ship
FOUND_INto/from Neomeris Annulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Nicotiana Raimondii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Phaseolus Coccineus (Plant) Rel Props:Source_db:fooddb_chem_all - 13. Outgoing r'ship
FOUND_INto/from Piper Dilatatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Piper Wightii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Scolopia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Trifolium Pratense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Trifolium Resupinatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Trollius Europaeus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Zanthoxylum Decaryi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all