Koparin
PubChem CID: 5318834
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| Compound Synonyms | Koparin, 65048-75-1, 3-(2,3-dihydroxy-4-methoxyphenyl)-7-hydroxychromen-4-one, 3-(2,3-dihydroxy-4-methoxyphenyl)-7-hydroxy-4H-chromen-4-one, Spectrum2_000299, SPECTRUM200422, SPBio_000238, SCHEMBL5723673, CHEMBL1354502, CHEBI:197023, DTXSID401341627, CCG-39857, LMPK12050086, SDCCGMLS-0066413.P001, NCGC00095474-01, SR-05000002555, SR-05000002555-1, BRD-K62331715-001-02-1 |
|---|---|
| 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 | COcccccc6O))O))ccoccc6=O))cccc6)O |
| 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 | 462.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P46063, Q99714, B2RXH2, Q9NUW8, P10636, P00352, P16050, O97447, P15428, Q92830, P11473, Q9UBT6, O94782, Q9Y6L6, Q9NPD5, P27695 |
| Iupac Name | 3-(2,3-dihydroxy-4-methoxyphenyl)-7-hydroxychromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT47, NPT149, NPT48, NPT50, NPT51, NPT94, NPT792, NPT151 |
| Xlogp | 2.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H12O6 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccccc2)coc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SMOFGXHPWCTYQD-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.0625 |
| Logs | -3.47 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.137 |
| Synonyms | koparin |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | Koparin |
| 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 |
| Lipinski Rule Of 5 | True |
| Esol | -2.9268310181818182 |
| Inchi | InChI=1S/C16H12O6/c1-21-12-5-4-9(15(19)16(12)20)11-7-22-13-6-8(17)2-3-10(13)14(11)18/h2-7,17,19-20H,1H3 |
| Smiles | COC1=C(C(=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O)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 Abelia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Asimina Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Atraphaxis Spinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Baccharis Neglecta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Castanospermum Australe (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042084 - 6. Outgoing r'ship
FOUND_INto/from Centaurea Maculosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Chondrodendron Tomentosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Clerodendrum Bungei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Commiphora Sphaerocarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Cordia Leucocephala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Dalbergia Odorifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Diospyros Assimilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Embelia Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Embelia Schimperi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Ephedra Sinica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Epilobium Hirsutum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Eria Anomala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Erysimum Leptophyllum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Erythrina Melanacantha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Erythrina Speciosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Esenbeckia Leiocarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Euphorbia Nematocypha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Faramea Salicifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Garcinia Kola (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Gymnocalycium Schickendantzii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Haplophyllum Obtusifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Helichrysum Drakensbergense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Helichrysum Tenuifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Hypericum Styphelioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Lemaireocereus Longispinus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Lythrum Salicaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Monsonia Senegalensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Morella Rubra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 34. Outgoing r'ship
FOUND_INto/from Onopordum Acanthium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 35. Outgoing r'ship
FOUND_INto/from Pancratium Sickenbergeri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 36. Outgoing r'ship
FOUND_INto/from Piper Divaricatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 37. Outgoing r'ship
FOUND_INto/from Piper Regnellii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 38. Outgoing r'ship
FOUND_INto/from Plathymenia Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 39. Outgoing r'ship
FOUND_INto/from Prosopis Africana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 40. Outgoing r'ship
FOUND_INto/from Prunus Prostrata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 41. Outgoing r'ship
FOUND_INto/from Pteridium Esculentum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 42. Outgoing r'ship
FOUND_INto/from Richteria Pyrethroides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 43. Outgoing r'ship
FOUND_INto/from Santolina Pectinata (Plant) Rel Props:Source_db:npass_chem_all - 44. Outgoing r'ship
FOUND_INto/from Satureja Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 45. Outgoing r'ship
FOUND_INto/from Simarouba Glauca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 46. Outgoing r'ship
FOUND_INto/from Sophora Flavescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 47. Outgoing r'ship
FOUND_INto/from Syzygium Polycephaloides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 48. Outgoing r'ship
FOUND_INto/from Vellozia Nanuzae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 49. Outgoing r'ship
FOUND_INto/from Vernonia Fagifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all