Licoagrone
PubChem CID: 5318993
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| Compound Synonyms | licoagrone, 2-(4,5-dihydroxy-2-{[(2Z)-6-hydroxy-7-(3-methylbut-2-en-1-yl)-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene]methyl}phenyl)-6-hydroxy-2-{[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]carbonyl}-5-(3-methylbut-2-en-1-yl)-2,3-dihydro-1-benzofuran-3-one, 2-[4,5-dihydroxy-2-[(Z)-[6-hydroxy-7-(3-methylbut-2-enyl)-3-oxo-1-benzofuran-2-ylidene]methyl]phenyl]-6-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(3-methylbut-2-enyl)-1-benzofuran-3-one, 2-(4,5-dihydroxy-2-(((2Z)-6-hydroxy-7-(3-methylbut-2-en-1-yl)-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene)methyl)phenyl)-6-hydroxy-2-((4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl)carbonyl)-5-(3-methylbut-2-en-1-yl)-2,3-dihydro-1-benzofuran-3-one, 2-(4,5-dihydroxy-2-((Z)-(6-hydroxy-7-(3-methylbut-2-enyl)-3-oxo-1-benzofuran-2-ylidene)methyl)phenyl)-6-hydroxy-2-(4-hydroxy-3-(3-methylbut-2-enyl)benzoyl)-5-(3-methylbut-2-enyl)-1-benzofuran-3-one, CHEMBL2437367, BDBM50441636, 228099-12-5 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 171.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C(CC2CCCCC2C2(C(C)C3CCCCC3)CC3CCCCC3C2C)CC2CCCCC21 |
| Np Classifier Class | Aurones |
| Deep Smiles | CC=CCcccccc6O)))OCC5=O))C=O)cccccc6)CC=CC)C)))))O))))))cccO)ccc6/C=COccC5=O))cccc6CC=CC)C)))))O)))))))))))O)))))))))))))C |
| Heavy Atom Count | 55.0 |
| Classyfire Class | 2-arylbenzofuran flavonoids |
| Description | Isolated from hairy root cultures of Glycyrrhiza glabra. Licoagrone is found in tea and herbs and spices. |
| Scaffold Graph Node Level | OC1C(CC2CCCCC2C2(C(O)C3CCCCC3)OC3CCCCC3C2O)OC2CCCCC21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1560.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P51452, P17706, P18031 |
| Iupac Name | 2-[4,5-dihydroxy-2-[(Z)-[6-hydroxy-7-(3-methylbut-2-enyl)-3-oxo-1-benzofuran-2-ylidene]methyl]phenyl]-6-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(3-methylbut-2-enyl)-1-benzofuran-3-one |
| Prediction Hob | 0.0 |
| Class | 2-arylbenzofuran flavonoids |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT178 |
| Xlogp | 10.2 |
| Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C45H42O10 |
| Scaffold Graph Node Bond Level | O=C1C(=Cc2ccccc2C2(C(=O)c3ccccc3)Oc3ccccc3C2=O)Oc2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MEJLVLSNRYLDSG-MDCVPAOJSA-N |
| Silicos It Class | Insoluble |
| Fcsp3 | 0.2222222222222222 |
| Logs | -1.705 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.784 |
| Synonyms | licoagrone |
| Esol Class | Insoluble |
| Functional Groups | CC=C(C)C, c/C=C1OccC1=O, cC(C)=O, cO, cOC |
| Compound Name | Licoagrone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 742.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 742.278 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 742.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | False |
| Esol | -10.565899290909092 |
| Inchi | InChI=1S/C45H42O10/c1-23(2)7-10-26-17-28(12-15-34(26)46)43(52)45(44(53)32-18-27(11-8-24(3)4)36(48)22-39(32)55-45)33-21-38(50)37(49)19-29(33)20-40-41(51)31-14-16-35(47)30(42(31)54-40)13-9-25(5)6/h7-9,12,14-22,46-50H,10-11,13H2,1-6H3/b40-20- |
| Smiles | CC(=CCC1=CC2=C(C=C1O)OC(C2=O)(C3=CC(=C(C=C3/C=C\4/C(=O)C5=C(O4)C(=C(C=C5)O)CC=C(C)C)O)O)C(=O)C6=CC(=C(C=C6)O)CC=C(C)C)C |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | 2-arylbenzofuran flavonoids |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Aesculus Glabra (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Angelica Glabra (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Annona Glabra (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Begonia Glabra (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Boswellia Glabra (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Bougainvillea Glabra (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Dioscorea Glabra (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Glycyrrhiza (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Aspera (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Echinata (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Inflata (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Kansuensis (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Lepidota (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Pallidiflora (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Sp (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Squamulosa (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Triphylla (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Reference: - 20. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Yunnanensis (Plant) Rel Props:Reference: - 21. Outgoing r'ship
FOUND_INto/from Goupia Glabra (Plant) Rel Props:Reference: - 22. Outgoing r'ship
FOUND_INto/from Herniaria Glabra (Plant) Rel Props:Reference: - 23. Outgoing r'ship
FOUND_INto/from Hopea Glabra (Plant) Rel Props:Reference: - 24. Outgoing r'ship
FOUND_INto/from Horsfieldia Glabra (Plant) Rel Props:Reference: - 25. Outgoing r'ship
FOUND_INto/from Hypochoeris Glabra (Plant) Rel Props:Reference: - 26. Outgoing r'ship
FOUND_INto/from Indigofera Glabra (Plant) Rel Props:Reference: - 27. Outgoing r'ship
FOUND_INto/from Malpighia Glabra (Plant) Rel Props:Reference: - 28. Outgoing r'ship
FOUND_INto/from Mussaenda Glabra (Plant) Rel Props:Reference: - 29. Outgoing r'ship
FOUND_INto/from Persicaria Glabra (Plant) Rel Props:Reference: - 30. Outgoing r'ship
FOUND_INto/from Polypodium Glycyrrhiza (Plant) Rel Props:Reference: - 31. Outgoing r'ship
FOUND_INto/from Pongamia Glabra (Plant) Rel Props:Reference: - 32. Outgoing r'ship
FOUND_INto/from Sarcandra Glabra (Plant) Rel Props:Reference: - 33. Outgoing r'ship
FOUND_INto/from Scutellaria Glabra (Plant) Rel Props:Reference: - 34. Outgoing r'ship
FOUND_INto/from Smilax Glabra (Plant) Rel Props:Reference: - 35. Outgoing r'ship
FOUND_INto/from Stephania Glabra (Plant) Rel Props:Reference: - 36. Outgoing r'ship
FOUND_INto/from Ulmus Glabra (Plant) Rel Props:Reference: - 37. Outgoing r'ship
FOUND_INto/from Waldheimia Glabra (Plant) Rel Props:Reference: