Panduratin A
PubChem CID: 6483648
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| Compound Synonyms | Panduratin A, 89837-52-5, Panoid, (+/-)-Panduratin A, UNII-27N2BIM2CR, 27N2BIM2CR, (2,6-dihydroxy-4-methoxyphenyl)-[(1R,2S,6R)-3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]methanone, CHEMBL379110, CHEBI:66725, DTXSID20237917, Methanone, (2,6-dihydroxy-4-methoxyphenyl)((1R,2S,6R)-3-methyl-2-(3-methyl-2-buten-1-yl)-6-phenyl-3-cyclohexen-1-yl)-, rel-, Methanone, (2,6-dihydroxy-4-methoxyphenyl)((1R,2S,6R)-3-methyl-2-(3-methyl-2-butenyl)-6-phenyl-3-cyclohexen-1-yl)-, rel-, Methanone, (2,6-dihydroxy-4-methoxyphenyl)(3-methyl-2-(3-methyl-2-butenyl)-6-phenyl-3-cyclohexen-1-yl)-, (1alpha,2alpha,6beta)-, Methanone, (2,6-dihydroxy-4-methoxyphenyl)(3-methyl-2-(3-methyl-2-butenyl)-6-phenyl-3-cyclohexen-1-yl)-, (1alpha,2alpha,6beta)-(+/-)-, rel-(2,6-Dihydroxy-4-methoxyphenyl)-[(1R,2S,6R)-3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]methanone, (+/-)-Panduratin A (>80%), METHANONE, (2,6-DIHYDROXY-4-METHOXYPHENYL)(3-METHYL-2-(3-METHYL-2-BUTENYL)-6-PHENYL-3-CYCLOHEXEN-1-YL)-, (1.ALPHA.,2.ALPHA.,6.BETA.)-, METHANONE, (2,6-DIHYDROXY-4-METHOXYPHENYL)(3-METHYL-2-(3-METHYL-2-BUTENYL)-6-PHENYL-3-CYCLOHEXEN-1-YL)-, (1.ALPHA.,2.ALPHA.,6.BETA.)-(+/-)-, (-)-panduratin A, (2,6-dihydroxy-4-methoxyphenyl)-((1R,2S,6R)-3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl)methanone, PANDURATIN A [INCI], SCHEMBL464699, DTXCID70160408, GLXC-20588, BDBM50185449, AKOS040753425, CCG-205910, NCGC00488548-01, Q27135347, (2,6-dihydroxy-4-methoxy-phenyl)-[(1R,2S,6R)-3-methyl-2-(3-methylbut-2-enyl)-6-phenyl-cyclohex-3-en-1-yl]methanone, Methanone, (2,6-dihydroxy-4-methoxyphenyl)[(1R,2S,6R)-3-methyl-2-(3-methyl-2-butenyl)-6-phenyl-3-cyclohexen-1-yl]- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(C1CCCCC1)C1CCCCC1C1CCCCC1 |
| Np Classifier Class | Acyl phloroglucinols |
| Deep Smiles | COcccO)ccc6)O))C=O)[C@@H][C@H]CC=CC)C))))C=CC[C@H]6cccccc6)))))))))C |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Diarylheptanoids |
| Scaffold Graph Node Level | OC(C1CCCCC1)C1CCCCC1C1CCCCC1 |
| Classyfire Subclass | Linear diarylheptanoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 629.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | P29990, P47199 |
| Iupac Name | (2,6-dihydroxy-4-methoxyphenyl)-[(1R,2S,6R)-3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]methanone |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 6.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H30O4 |
| Scaffold Graph Node Bond Level | O=C(c1ccccc1)C1CC=CCC1c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LYDZCXVWCFJAKQ-ZFGGDYGUSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.3461538461538461 |
| Logs | -3.788 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.459 |
| Synonyms | panduratin a |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, cC(C)=O, cO, cOC |
| Compound Name | Panduratin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 406.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 406.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 406.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -6.015236400000001 |
| Inchi | InChI=1S/C26H30O4/c1-16(2)10-12-20-17(3)11-13-21(18-8-6-5-7-9-18)24(20)26(29)25-22(27)14-19(30-4)15-23(25)28/h5-11,14-15,20-21,24,27-28H,12-13H2,1-4H3/t20-,21+,24-/m1/s1 |
| Smiles | CC1=CC[C@H]([C@@H]([C@@H]1CC=C(C)C)C(=O)C2=C(C=C(C=C2O)OC)O)C3=CC=CC=C3 |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Phloroglucinols |
- 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 Boesenbergia Rotunda (Plant) Rel Props:Reference:ISBN:9788185042114 - 8. Outgoing r'ship
FOUND_INto/from Boswellia Ovalifoliolata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Campanula Choziatowskyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Centaurea Scoparia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Centaurea Sonchifolia (Plant) Rel Props:Source_db:npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Colchicum Filifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Cynoglossum Macrostylum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Dialium Excelsum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Drymaria Cordata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Erythrina Hypaphorus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Euphorbia Hylonoma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Gaillardia Coahuilensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Hardenbergia Violacea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Heliotropium Scabrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Helleborus Macranthus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Iris Kashmiriana (Plant) Rel Props:Source_db:npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Kaempferia Pandurata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Lepechinia Urbanii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Lonchocarpus Chiricanus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Maclura Cochinchinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Matricaria Sabulosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Mentzelia Decapetala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Mimosa Pigra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Mucuna Holtonii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Petunia Axillaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Podocarpus Dacrydioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Pterocaulon Serrulatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 34. Outgoing r'ship
FOUND_INto/from Pulsatilla Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 35. Outgoing r'ship
FOUND_INto/from Quercus Marilandica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 36. Outgoing r'ship
FOUND_INto/from Rubia Akane (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 37. Outgoing r'ship
FOUND_INto/from Salix Rosmarinifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 38. Outgoing r'ship
FOUND_INto/from Salvia Lavanduloides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 39. Outgoing r'ship
FOUND_INto/from Salvia Patens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 40. Outgoing r'ship
FOUND_INto/from Salvia Virgata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 41. Outgoing r'ship
FOUND_INto/from Senecio Platyphylloides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 42. Outgoing r'ship
FOUND_INto/from Xylopia Emarginata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all