Afrormosin
PubChem CID: 5281704
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| Compound Synonyms | Afrormosin, Afromosin, 550-79-8, Afrormosine, Castanin, 6,4'-Dimethoxy-7-hydroxyisoflavone, 89P1SB9FYW, 6-Methoxyformonetin, AFROMORSIN, CHEBI:2506, 7-hydroxy-6-methoxy-3-(4-methoxyphenyl)chromen-4-one, 7-hydroxy-4',6-dimethoxyisoflavone, UNII-89P1SB9FYW, 4H-1-Benzopyran-4-one, 7-hydroxy-6-methoxy-3-(4-methoxyphenyl)-, Isoflavone, 7-hydroxy-4',6-dimethoxy-, CHEMBL464404, 7-hydroxy-6-methoxy-3-(4-methoxyphenyl)-4H-chromen-4-one, DTXSID90203543, 7-hydroxy-6,4'-dimethoxyisoflavone, 7-hydroxy-6-methoxy-3-(4-methoxyphenyl)-chromen-4-one, 7-hydroxy-6-methoxy-3-(4-methoxyphenyl)-4H-1-benzopyran-4-one, MLS002473149, SCHEMBL572274, cid_5281704, DTXCID20126034, HMS2198K16, BDBM50241529, LMPK12050100, AKOS024286653, FS-7688, NCGC00247474-01, FA137920, SMR001397241, HY-119846, CS-0078127, Q27105693, 4H-1-Benzopyran-4-one, 7-hydroxy-3-(4-methoxyphenyl)-6-methoxy- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 65.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CCC1C1CCCCC1 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | COcccccc6))ccoccc6=O))cccc6)O))OC |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2CCCCC21 |
| Classyfire Subclass | O-methylated isoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 438.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P22513, P51151, P04637, Q96QE3, P08659, O89049, O75496, P17405, P38398, O75874, P18031, P49862 |
| Iupac Name | 7-hydroxy-6-methoxy-3-(4-methoxyphenyl)chromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT537, NPT4380 |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H14O5 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccccc2)coc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KJGPBYUQZLUKLL-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1176470588235294 |
| Logs | -3.821 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.755 |
| Synonyms | afromosin, afrormosin |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | Afrormosin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 298.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 298.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 298.29 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.277004618181818 |
| Inchi | InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)13-9-22-15-8-14(18)16(21-2)7-12(15)17(13)19/h3-9,18H,1-2H3 |
| Smiles | COC1=CC=C(C=C1)C2=COC3=CC(=C(C=C3C2=O)OC)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Amorpha Fruticosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Andira Inermis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Astragalus Membranaceus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Astragalus Mongholicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Avena Sativa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Callerya Cinerea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Castanospermum Australe (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 8. Outgoing r'ship
FOUND_INto/from Commiphora Sphaerocarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Croton Zehntneri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Dalbergia Assamica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Dalbergia Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Dasycladus Vermicularis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Dorstenia Dinklagei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Echinops Transiliensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Erythrina Speciosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Fraxinus Angustifolia (Plant) Rel Props:Source_db:npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Reference:ISBN:9788185042138 - 18. Outgoing r'ship
FOUND_INto/from Glycine Soja (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Haemanthus Amarylloides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Hedysarum Theinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Helichrysum Drakensbergense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Lantana Montevidensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Muscari Botryoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Ochna Gamblei (Plant) Rel Props:Reference:ISBN:9770972795006 - 25. Outgoing r'ship
FOUND_INto/from Olearia Pimeleoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Piper Divaricatum (Plant) Rel Props:Source_db:npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Pisum Sativum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/21859260 - 28. Outgoing r'ship
FOUND_INto/from Prosopis Africana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Prunus Prostrata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Richteria Pyrethroides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Salvia Castanea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Santolina Pectinata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Sapium Haematospermum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 34. Outgoing r'ship
FOUND_INto/from Satureja Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 35. Outgoing r'ship
FOUND_INto/from Senecio Suaveolens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 36. Outgoing r'ship
FOUND_INto/from Spatholobus Suberectus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 37. Outgoing r'ship
FOUND_INto/from Stellaria Holostea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 38. Outgoing r'ship
FOUND_INto/from Teclea Gerrardii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 39. Outgoing r'ship
FOUND_INto/from Terminalia Arjuna (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 40. Outgoing r'ship
FOUND_INto/from Thalictrum Flavum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 41. Outgoing r'ship
FOUND_INto/from Wisteria Brachybotrys (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all