4-hydroxypanduratin A
PubChem CID: 636530
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| Compound Synonyms | 4-hydroxypanduratin A, (-)-Hydroxypanduratin A, CHEMBL210882, [(1R,2S,6R)-3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]-(2,4,6-trihydroxyphenyl)methanone, Hydroxypanduratin A, BDBM50185447, (-)-(2,4,6-Trihydroxyphenyl)[3'-methyl-2'-(3''-methylbut-2''-enyl)-6'-phenylcyclohex-3'-enyl]methanone, [(1R,2S,6R)-3-methyl-2-(3-methylbut-2-enyl)-6-phenyl-cyclohex-3-en-1-yl]-(2,4,6-trihydroxyphenyl)methanone, [3-Methyl-2-(3-methyl-but-2-enyl)-6-phenyl-cyclohex-3-enyl]-(2,4,6-trihydroxy-phenyl)-methanone, InChI=1/C25H28O4/c1-15(2)9-11-19-16(3)10-12-20(17-7-5-4-6-8-17)23(19)25(29)24-21(27)13-18(26)14-22(24)28/h4-10,13-14,19-20,23,26-28H,11-12H2,1-3H3/t19-,20+,23-/m1/s, Methanone, (2,4,6-trihydroxyphenyl)[(1R,2S,6R)-3-methyl-2-(3-methyl-2-butenyl)-6-phenyl-3-cyclohexen-1-yl]-, methanone, [(1R,2S,6R)-3-methyl-2-(3-methyl-2-butenyl)-6-phenyl-3-cyclohexen-1-yl](2,4,6-trihydroxyphenyl)-, rel-[(1R,2S,6R)-3-methyl-2-(3-methylbut-2-en-1-yl)-6-phenylcyclohex-3-en-1-yl](2,4,6-trihydroxyphenyl)methanone |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 615.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | P29990 |
| Iupac Name | [(1R,2S,6R)-3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]-(2,4,6-trihydroxyphenyl)methanone |
| Prediction Hob | 1.0 |
| Xlogp | 5.6 |
| Molecular Formula | C25H28O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AYPOOQWQTQIRFW-ZRCGQRJVSA-N |
| Fcsp3 | 0.32 |
| Logs | -3.047 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.214 |
| Compound Name | 4-hydroxypanduratin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 392.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 392.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 392.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.796575896551723 |
| Inchi | InChI=1S/C25H28O4/c1-15(2)9-11-19-16(3)10-12-20(17-7-5-4-6-8-17)23(19)25(29)24-21(27)13-18(26)14-22(24)28/h4-10,13-14,19-20,23,26-28H,11-12H2,1-3H3/t19-,20+,23-/m1/s1 |
| Smiles | CC1=CC[C@H]([C@@H]([C@@H]1CC=C(C)C)C(=O)C2=C(C=C(C=C2O)O)O)C3=CC=CC=C3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Amorphophallus Konjac (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aniba Santalodora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Astragalus Circassicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Beilschmiedia Madang (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Bethencourtia Palmensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Boesenbergia Pandurata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Boswellia Ovalifoliolata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Campanula Choziatowskyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Centaurea Scoparia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Centaurea Sonchifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Colchicum Filifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Cynoglossum Macrostylum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Dialium Excelsum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Drymaria Cordata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Erythrina Hypaphorus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Euphorbia Hylonoma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Gaillardia Coahuilensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Hardenbergia Violacea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Heliotropium Scabrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Helleborus Macranthus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Iris Kashmiriana (Plant) Rel Props:Source_db:npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Kaempferia Pandurata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Lepechinia Urbanii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Lonchocarpus Chiricanus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Maclura Cochinchinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Matricaria Sabulosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Mentzelia Decapetala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Mimosa Pigra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Mucuna Holtonii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Petunia Axillaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Podocarpus Dacrydioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Pterocaulon Serrulatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Pulsatilla Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 34. Outgoing r'ship
FOUND_INto/from Quercus Marilandica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 35. Outgoing r'ship
FOUND_INto/from Rubia Akane (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 36. Outgoing r'ship
FOUND_INto/from Salix Rosmarinifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 37. Outgoing r'ship
FOUND_INto/from Salvia Lavanduloides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 38. Outgoing r'ship
FOUND_INto/from Salvia Patens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 39. Outgoing r'ship
FOUND_INto/from Salvia Virgata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 40. Outgoing r'ship
FOUND_INto/from Senecio Platyphylloides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 41. Outgoing r'ship
FOUND_INto/from Xylopia Emarginata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all