3-Hydroxyglabrol
PubChem CID: 480854
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 3-Hydroxyglabrol, UNII-FTR3GY7U1I, FTR3GY7U1I, 74148-41-7, 4H-1-Benzopyran-4-one, 2,3-dihydro-3,7-dihydroxy-2-(4-hydroxy-3-(3-methyl-2-buten-1-yl)phenyl)-8-(3-methyl-2-buten-1-yl)-, (2R,3R)-, 3-hydroxy-glabrol, CHEBI:191827, DTXSID701316697, (2R,3R)-3,7-dihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one, Q27278192, (2R,3R)-3,7-Dihydroxy-2-[4-hydroxy-3-((E)-3-methyl-but-2-enyl)-phenyl]-8-(3-methyl-but-2-enyl)-1-benzopyran-4-one, (2R,3R)-3,7-dihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)chroman-4-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Dihydroflavonols |
| Deep Smiles | CC=CCcccccc6O))))[C@H]OccC=O)[C@@H]6O)))cccc6CC=CC)C)))))O)))))))))))))C |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | Flavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 660.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | P18031 |
| Iupac Name | (2R,3R)-3,7-dihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT178 |
| Xlogp | 5.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H28O5 |
| Scaffold Graph Node Bond Level | O=C1CC(c2ccccc2)Oc2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LAQLCZKPJGMFRM-BJKOFHAPSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.32 |
| Logs | -2.85 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.83 |
| Synonyms | 3-hydroxyglabrol, glabrol, 3-hydroxy, glabrol,3-hydroxy |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, CO, cC(C)=O, cO, cOC |
| Compound Name | 3-Hydroxyglabrol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 408.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 408.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 408.5 |
| 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 | -5.797362800000001 |
| Inchi | InChI=1S/C25H28O5/c1-14(2)5-7-16-13-17(8-11-20(16)26)24-23(29)22(28)19-10-12-21(27)18(25(19)30-24)9-6-15(3)4/h5-6,8,10-13,23-24,26-27,29H,7,9H2,1-4H3/t23-,24+/m0/s1 |
| Smiles | CC(=CCC1=C(C=CC(=C1)[C@@H]2[C@H](C(=O)C3=C(O2)C(=C(C=C3)O)CC=C(C)C)O)O)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Acanthospermum Glabratum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Acanthospermum Hispidum (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Aesculus Glabra (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Angelica Glabra (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Annona Glabra (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Aster Scaber (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Begonia Glabra (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Begonia Inflata (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Boswellia Glabra (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Bougainvillea Glabra (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Bryonia Scaber (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Cephalaria Uralensis (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Dioscorea Glabra (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Doellingeria Scaber (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Elephantopus Scaber (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Glycyrrhiza (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Aspera (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Echinata (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Inflata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Kansuensis (Plant) Rel Props:Reference: - 22. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Lepidota (Plant) Rel Props:Reference: - 23. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Pallidiflora (Plant) Rel Props:Reference: - 24. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Sp (Plant) Rel Props:Reference: - 25. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Squamulosa (Plant) Rel Props:Reference: - 26. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Triphylla (Plant) Rel Props:Reference: - 27. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Yunnanensis (Plant) Rel Props:Reference: - 29. Outgoing r'ship
FOUND_INto/from Goupia Glabra (Plant) Rel Props:Reference: - 30. Outgoing r'ship
FOUND_INto/from Haemanthus Tigrinus (Plant) Rel Props:Reference: - 31. Outgoing r'ship
FOUND_INto/from Herniaria Glabra (Plant) Rel Props:Reference: - 32. Outgoing r'ship
FOUND_INto/from Hopea Glabra (Plant) Rel Props:Reference: - 33. Outgoing r'ship
FOUND_INto/from Horsfieldia Glabra (Plant) Rel Props:Reference: - 34. Outgoing r'ship
FOUND_INto/from Hypochoeris Glabra (Plant) Rel Props:Reference: - 35. Outgoing r'ship
FOUND_INto/from Indigofera Glabra (Plant) Rel Props:Reference: - 36. Outgoing r'ship
FOUND_INto/from Lobelia Inflata (Plant) Rel Props:Reference: - 37. Outgoing r'ship
FOUND_INto/from Malpighia Glabra (Plant) Rel Props:Reference: - 38. Outgoing r'ship
FOUND_INto/from Mitracarpus Scaber (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 39. Outgoing r'ship
FOUND_INto/from Mussaenda Glabra (Plant) Rel Props:Reference: - 40. Outgoing r'ship
FOUND_INto/from Persicaria Glabra (Plant) Rel Props:Reference: - 41. Outgoing r'ship
FOUND_INto/from Petunia Integrifolia (Plant) Rel Props:Reference: - 42. Outgoing r'ship
FOUND_INto/from Polypodium Glycyrrhiza (Plant) Rel Props:Reference: - 43. Outgoing r'ship
FOUND_INto/from Pongamia Glabra (Plant) Rel Props:Reference: - 44. Outgoing r'ship
FOUND_INto/from Sarcandra Glabra (Plant) Rel Props:Reference: - 45. Outgoing r'ship
FOUND_INto/from Scutellaria Glabra (Plant) Rel Props:Reference: - 46. Outgoing r'ship
FOUND_INto/from Silene Inflata (Plant) Rel Props:Reference: - 47. Outgoing r'ship
FOUND_INto/from Smilax Glabra (Plant) Rel Props:Reference: - 48. Outgoing r'ship
FOUND_INto/from Stephania Glabra (Plant) Rel Props:Reference: - 49. Outgoing r'ship
FOUND_INto/from Thermopsis Inflata (Plant) Rel Props:Reference: - 50. Outgoing r'ship
FOUND_INto/from Ulmus Glabra (Plant) Rel Props:Reference: - 51. Outgoing r'ship
FOUND_INto/from Waldheimia Glabra (Plant) Rel Props:Reference: