Medicarpin
PubChem CID: 336327
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| Compound Synonyms | Medicarpin, 32383-76-9, (-)-Medicarpin, Demethylhomopterocarpin, Medicarpin, (-)-, l-3-Hydroxy-9-methoxypterocarpan, (l)-De-o-methylhomopterocarpan, (-)-3-Hydroxy-9-methoxypterocarpan, CHEBI:100, (6aR,11aR)-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol, UNII-6TX086I6IG, (-) Medicarpin, NSC 350085, 6TX086I6IG, 3-Hydroxy-9-methoxypterocarpan, NSC350085, (6aR,11aR)-medicarpin, NSC-350085, (-)-Demethylhomopterocarpin, CHEMBL238845, 6a,11a-Dihydro-9-methoxy-6H-benzofuro(3,2-c)(1)benzopyran-3-ol, 6H-Benzofuro[3,2-c][1]benzopyran-3-ol, 6a,11a-dihydro-9-methoxy-,(6aR,11aR)-, 33983-40-3, (6aR,11aR)-9-methoxy-6a,11a-dihydro-6H-benzofuro[3,2-c]chromen-3-ol, 6H-Benzofuro(3,2-c)(1)benzopyran-3-ol, 6a,11a-dihydro-9-methoxy-, cis-, 6H-Benzofuro[3,2-c][1]benzopyran-3-ol, 6a,11a-dihydro-9-methoxy-, cis-, (6AR,11AR)-6A,11A-DIHYDRO-9-METHOXY-6H-BENZOFURO(3,2-C)(1)BENZOPYRAN-3-OL, CHEBI:16114, (6aR,11aR)-9-methoxy-6a,11a-dihydro-6H-(1)benzofuro(3,2-c)chromen-3-ol, (1R,10R)-14-methoxy-8,17-dioxatetracyclo[8.7.0.0?,?.0??,??]heptadeca-2,4,6,11,13,15-hexaen-5-ol, MFCD00161527, NSC 350085, l-3-Hydroxy-9-methoxypterocarpan, MEDICARPIN [MI], SCHEMBL72476, MLS000697611, MEGxp0_001319, ACon1_001568, DTXSID301026587, HMS2270J20, HY-N3308, BDBM50535253, LMPK12070028, 3-Hydroxy-9-methoxypterocarpan, (-), AKOS032948389, 6H-Benzofuro[3,2-c][1]benzopyran-3-ol, 6a,11a-dihydro-9-methoxy-, (6aR-cis)-, NCGC00180373-01, DA-55316, DA-59409, FM156886, MS-23819, NCI60_003118, SMR000470945, CS-0023866, 6H-Benzofuro[3, 6a,11a-dihydro-9-methoxy-, cis-, BRD-K20359375-001-01-6, Q56036865, 6H-Benzofuro[3, 6a,11a-dihydro-9-methoxy-, (6aR-cis)-, 9-Methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol, cis-, rel-(6aR,11aR)-9-Methoxy-6a,11a-dihydro-6H-benzofuro[3,2-c]chromen-3-ol, 6H-Benzofuro[3, 2-c][1]benzopyran-3-ol, 6a,11a-dihydro-9-methoxy-, (6aR-cis)-, 6H-Benzofuro[3,2-c][1]benzopyran-3-ol, 6a,11a-dihydro-9-methoxy-, cis-(-)-, 6H-Benzofuro[3,2-c][1]benzopyran-3-ol,6a,11a-dihydro-9-methoxy-,(6ar,11ar)-rel- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 47.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1C3CCCCC3CCC21 |
| Np Classifier Class | Pterocarpan |
| Deep Smiles | COcccccc6)O[C@@H][C@H]5COcc6cccc6)O |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | C1CCC2C(C1)OC1C3CCCCC3OCC21 |
| Classyfire Subclass | Furanoisoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 360.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | P47199, n.a., P80244, O75496, Q16236, Q13148, P28074 |
| Iupac Name | (6aR,11aR)-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H14O4 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)OC1c3ccccc3OCC21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NSRJSISNDPOJOP-BBRMVZONSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.25 |
| Logs | -4.095 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.12 |
| Synonyms | (-)medicarpin, --medicarpin, ac-3-hydroxy-9-methoxypterocarpan, demethylhomopterocarpin, medicarpin |
| Esol Class | Soluble |
| Functional Groups | cO, cOC |
| Compound Name | Medicarpin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 270.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 270.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 270.28 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.6388608000000002 |
| Inchi | InChI=1S/C16H14O4/c1-18-10-3-5-11-13-8-19-14-6-9(17)2-4-12(14)16(13)20-15(11)7-10/h2-7,13,16-17H,8H2,1H3/t13-,16-/m0/s1 |
| Smiles | COC1=CC2=C(C=C1)[C@@H]3COC4=C([C@@H]3O2)C=CC(=C4)O |
| Nring | 4.0 |
| 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 Alpinia Officinarum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Arachis Hypogaea (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 Butea Monosperma (Plant) Rel Props:Reference:ISBN:9788172363178 - 7. Outgoing r'ship
FOUND_INto/from Cicer Arietinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Dalbergia Assamica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Dalbergia Odorifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Dalbergia Variabilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Dasycladus Vermicularis (Plant) Rel Props:Source_db:npass_chem_all - 12. Outgoing r'ship
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FOUND_INto/from Fraxinus Angustifolia (Plant) Rel Props:Source_db:npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Reference:ISBN:9780896038776 - 15. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Haemanthus Amarylloides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Hedysarum Polybotrys (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Hedysarum Theinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Lantana Montevidensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Medicago Sativa (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 21. Outgoing r'ship
FOUND_INto/from Mitracarpus Scaber (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Muscari Botryoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
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FOUND_INto/from Senecio Suaveolens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Stellaria Holostea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Teclea Gerrardii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Tephrosia Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Thalictrum Flavum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Trifolium Pratense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Vicia Faba (Plant) Rel Props:Reference:ISBN:9788185042084 - 33. Outgoing r'ship
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