Tingenone
PubChem CID: 101520
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| Compound Synonyms | Tingenone, Maitenin, Tingenin A, 50802-21-6, Maytenin, Tingenon, (6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,11,12,12a,13,14-octahydropicene-2,10-dione, 20-decarboxy-20-oxocelastrol, maitenine, NSC608781, Tingenone III, NSC-608781, SCHEMBL17064, R35Y6B78ZS, BDBM512755, DTXSID401318599, acs.jmedchem.1c00409_ST.349, AKOS040746411, NSC 608781, D:A-Friedo-24,30-dinoroleana-1(10),3,5,7-tetraene-2,21-dione, 3-hydroxy-, (20-beta)-, (6bS,8aS,11R,12aR,12bS,14aR)-3-hydroxy-4,6b,8a,11,12b,14a-hexamethyl-2,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a-tetradecahydropicene-2,10-dione, (9beta,13alpha,14beta,20beta)-3-Hydroxy-9,13-dimethyl-24,25,26,30-tetranoroleana-1(10),3,5,7-tetraene-2,21-dione, 24,25,26,30-Tetranoroleana-1(10),3,5,7-tetraene-2,21-dione, 3-hydroxy-9,13-dimethyl-, (9beta,13alpha,14beta,20beta)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CCC3C2CCC2C4CC(C)CCC4CCC23)C1 |
| Deep Smiles | C[C@@H]C[C@@H][C@@]CC6=O)))C)CC[C@][C@@]6C)CC[C@@]C6=CC=CC6=CC=O)C=C6C))O)))))))))C)))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C2CCC2C4CC(O)CCC4CCC23)C1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Uniprot Id | P07943, n.a., P0C6X7, Q06124 |
| Iupac Name | (6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,11,12,12a,13,14-octahydropicene-2,10-dione |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Target Id | NPT206 |
| Xlogp | 5.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H36O3 |
| Scaffold Graph Node Bond Level | O=C1C=CC2=CC=C3C(CCC4C3CCC3CC(=O)CCC34)C2=C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WSTYNZDAOAEEKG-GWJSGULQSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.6428571428571429 |
| Logs | -4.616 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.492 |
| Synonyms | maitenin, tingenin a, tingenone |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=O, CC1=C(O)C(=O)C=C2CC(C)=CC=C21 |
| Compound Name | Tingenone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 420.266 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 420.266 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 420.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.8496766000000004 |
| Inchi | InChI=1S/C28H36O3/c1-16-13-23-25(3,15-21(16)30)9-11-27(5)22-8-7-18-17(2)24(31)20(29)14-19(18)26(22,4)10-12-28(23,27)6/h7-8,14,16,23,31H,9-13,15H2,1-6H3/t16-,23-,25+,26+,27-,28+/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]2[C@@](CC[C@]3([C@]2(CC[C@@]4(C3=CC=C5C4=CC(=O)C(=C5C)O)C)C)C)(CC1=O)C |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Pachyphloia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Adenopeltis Colliguaya (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Astragalus Pamirensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Beaumontia Brevituba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Berberis Lambertii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Bituminaria Bituminosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Catha Edulis (Plant) Rel Props:Reference:ISBN:9788185042114 - 8. Outgoing r'ship
FOUND_INto/from Centaurea Hololeuca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Centaurea Seridis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Centipeda Cunninghami (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Chisocheton Siamensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Chrozophora Obliqua (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Chrysanthemum Morifolium (Plant) Rel Props:Source_db:npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Cneorum Pulverulentum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Coleus Coerulescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Coleus Garckeanus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Consolida Ajacis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Cyanostegia Microphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Dalbergia Stipulacea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Echinochloa Crus-Galli (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Elaeagnus Commutata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Elymus Repens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Eucalyptus Flocktoniae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Euonymus Tingens (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788185042138 - 25. Outgoing r'ship
FOUND_INto/from Euphorbia Leuconeura (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Flindersia Brayleyana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Gerbera Piloselloides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Gymnosporia Emarginata (Plant) Rel Props:Reference:ISBN:9788185042114 - 29. Outgoing r'ship
FOUND_INto/from Gymnosporia Montana (Plant) Rel Props:Reference:ISBN:9788185042114 - 30. Outgoing r'ship
FOUND_INto/from Gymnosporia Senegalensis (Plant) Rel Props:Reference:ISBN:9788185042114 - 31. Outgoing r'ship
FOUND_INto/from Gymnosporia Spinosa (Plant) Rel Props:Reference:ISBN:9788185042114 - 32. Outgoing r'ship
FOUND_INto/from Heracleum Sphondylium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Hippocratea Excelsa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 34. Outgoing r'ship
FOUND_INto/from Iryanthera Juruensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 35. Outgoing r'ship
FOUND_INto/from Isocoma Pluriflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 36. Outgoing r'ship
FOUND_INto/from Jungermannia Obovata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 37. Outgoing r'ship
FOUND_INto/from Kokoona Ochracea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 38. Outgoing r'ship
FOUND_INto/from Kokoona Zeylanica (Plant) Rel Props:Source_db:npass_chem_all - 39. Outgoing r'ship
FOUND_INto/from Kummerowia Striata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 40. Outgoing r'ship
FOUND_INto/from Lavandula Dentata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 41. Outgoing r'ship
FOUND_INto/from Mandragora Officinarum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 42. Outgoing r'ship
FOUND_INto/from Mascarenhasia Arborescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 43. Outgoing r'ship
FOUND_INto/from Maytenus Aquifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 44. Outgoing r'ship
FOUND_INto/from Maytenus Chuchuhuasca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 45. Outgoing r'ship
FOUND_INto/from Maytenus Cuzcoina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 46. Outgoing r'ship
FOUND_INto/from Maytenus Ilicifolia (Plant) Rel Props:Source_db:npass_chem_all - 47. Outgoing r'ship
FOUND_INto/from Maytenus Retusa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 48. Outgoing r'ship
FOUND_INto/from Meconopsis Napaulensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 49. Outgoing r'ship
FOUND_INto/from Melia Azedarach (Plant) Rel Props:Reference:ISBN:9770972795006 - 50. Outgoing r'ship
FOUND_INto/from Merremia Umbellata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 51. Outgoing r'ship
FOUND_INto/from Millettia Conraui (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 52. Outgoing r'ship
FOUND_INto/from Palafoxia Rosea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 53. Outgoing r'ship
FOUND_INto/from Pedicularis Condensata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 54. Outgoing r'ship
FOUND_INto/from Peperomia Heyneana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 55. Outgoing r'ship
FOUND_INto/from Perityle Vaseyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 56. Outgoing r'ship
FOUND_INto/from Phoebe Formosana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 57. Outgoing r'ship
FOUND_INto/from Porella Swartziana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 58. Outgoing r'ship
FOUND_INto/from Pyrus Ussuriensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 59. Outgoing r'ship
FOUND_INto/from Quercus Mongolica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 60. Outgoing r'ship
FOUND_INto/from Ranunculus Sceleratus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 61. Outgoing r'ship
FOUND_INto/from Reissantia Indica (Plant) Rel Props:Reference:ISBN:9788185042145 - 62. Outgoing r'ship
FOUND_INto/from Rheum Webbianum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 63. Outgoing r'ship
FOUND_INto/from Rohdea Wattii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 64. Outgoing r'ship
FOUND_INto/from Salacia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 65. Outgoing r'ship
FOUND_INto/from Salacia Macrosperma (Plant) Rel Props:Reference:ISBN:9788185042084; ISBN:9788185042114 - 66. Outgoing r'ship
FOUND_INto/from Salvia Coulteri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 67. Outgoing r'ship
FOUND_INto/from Satureja Cuneifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 68. Outgoing r'ship
FOUND_INto/from Senecio Flavus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 69. Outgoing r'ship
FOUND_INto/from Sida Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 70. Outgoing r'ship
FOUND_INto/from Solanum Sisymbriifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 71. Outgoing r'ship
FOUND_INto/from Thunbergia Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 72. Outgoing r'ship
FOUND_INto/from Thymbra Spicata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 73. Outgoing r'ship
FOUND_INto/from Turraeanthus Mannii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 74. Outgoing r'ship
FOUND_INto/from Valeriana Wolgensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 75. Outgoing r'ship
FOUND_INto/from Zanthoxylum Syncarpum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all