(3S,4aR,6aR,7R,10aS,10bR)-3-ethenyl-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene-7-carboxylic acid
PubChem CID: 44575334
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL519783 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 529.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3S,4aR,6aR,7R,10aS,10bR)-3-ethenyl-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene-7-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C20H32O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | POQLUTMXUBSNEN-BRGLROSXSA-N |
| Fcsp3 | 0.85 |
| Logs | -4.05 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.1 |
| Compound Name | (3S,4aR,6aR,7R,10aS,10bR)-3-ethenyl-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene-7-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 320.235 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 320.235 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 320.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.492132600000001 |
| Inchi | InChI=1S/C20H32O3/c1-6-17(2)12-8-15-18(3)10-7-11-19(4,16(21)22)14(18)9-13-20(15,5)23-17/h6,14-15H,1,7-13H2,2-5H3,(H,21,22)/t14-,15-,17-,18+,19-,20-/m1/s1 |
| Smiles | C[C@]1(CC[C@@H]2[C@]3(CCC[C@@]([C@@H]3CC[C@]2(O1)C)(C)C(=O)O)C)C=C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alisma Plantago (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Angelica Sylvestris (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Anthriscus Sylvestris (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Avagola Plantago (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Berberis Thunbergii (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Bryum Argenteum (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Bryum Rutilans (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Bryum Weigelii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Callerya Cinerea (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Casearia Sylvestris (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Cotula Cinerea (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Cupania Cinerea (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Cyanthillium Cinerea (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Dichrostachys Cinerea (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Erica Cinerea (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Eucalyptus Cinerea (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Ficus Sarmentosa (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Fritillaria Anhuiensis (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Fritillaria Camtschatcensis (Plant) Rel Props:Reference: - 20. Outgoing r'ship
FOUND_INto/from Fritillaria Cirrhosa (Plant) Rel Props:Reference: - 21. Outgoing r'ship
FOUND_INto/from Fritillaria Delavayi (Plant) Rel Props:Reference: - 22. Outgoing r'ship
FOUND_INto/from Fritillaria Ebeiensis (Plant) Rel Props:Reference: - 23. Outgoing r'ship
FOUND_INto/from Fritillaria Hupehensis (Plant) Rel Props:Reference: - 24. Outgoing r'ship
FOUND_INto/from Fritillaria Imperialis (Plant) Rel Props:Reference: - 25. Outgoing r'ship
FOUND_INto/from Fritillaria Meleagris (Plant) Rel Props:Reference: - 26. Outgoing r'ship
FOUND_INto/from Fritillaria Ningguoensis (Plant) Rel Props:Reference: - 27. Outgoing r'ship
FOUND_INto/from Fritillaria Pallidiflora (Plant) Rel Props:Reference: - 28. Outgoing r'ship
FOUND_INto/from Fritillaria Persica (Plant) Rel Props:Reference: - 29. Outgoing r'ship
FOUND_INto/from Fritillaria Przewalskii (Plant) Rel Props:Reference: - 30. Outgoing r'ship
FOUND_INto/from Fritillaria Puqiensis (Plant) Rel Props:Reference: - 31. Outgoing r'ship
FOUND_INto/from Fritillaria Siechuanica (Plant) Rel Props:Reference: - 32. Outgoing r'ship
FOUND_INto/from Fritillaria Stenanthera (Plant) Rel Props:Reference: - 33. Outgoing r'ship
FOUND_INto/from Fritillaria Taipaiensis (Plant) Rel Props:Reference: - 34. Outgoing r'ship
FOUND_INto/from Fritillaria Thunbergii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 35. Outgoing r'ship
FOUND_INto/from Fritillaria Unibracteata (Plant) Rel Props:Reference: - 36. Outgoing r'ship
FOUND_INto/from Fritillaria Ussuriensis (Plant) Rel Props:Reference: - 37. Outgoing r'ship
FOUND_INto/from Fritillaria Verticillata (Plant) Rel Props:Reference: - 38. Outgoing r'ship
FOUND_INto/from Fritillaria Walujewii (Plant) Rel Props:Reference: - 39. Outgoing r'ship
FOUND_INto/from Genista Cinerea (Plant) Rel Props:Reference: - 40. Outgoing r'ship
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FOUND_INto/from Plantago Bellardi (Plant) Rel Props:Reference: - 61. Outgoing r'ship
FOUND_INto/from Plantago Cornuti (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 62. Outgoing r'ship
FOUND_INto/from Plantago Depressa (Plant) Rel Props:Reference: - 63. Outgoing r'ship
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FOUND_INto/from Plantago Himalaica (Plant) Rel Props:Reference: - 65. Outgoing r'ship
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FOUND_INto/from Plectranthus Amboinicus (Plant) Rel Props:Reference: - 75. Outgoing r'ship
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FOUND_INto/from Plectranthus Fruticosus (Plant) Rel Props:Reference: - 79. Outgoing r'ship
FOUND_INto/from Plectranthus Glabratus (Plant) Rel Props:Reference: - 80. Outgoing r'ship
FOUND_INto/from Plectranthus Glandulosus (Plant) Rel Props:Reference: - 81. Outgoing r'ship
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FOUND_INto/from Plectranthus Nummularius (Plant) Rel Props:Reference: - 86. Outgoing r'ship
FOUND_INto/from Plectranthus Purpuratus (Plant) Rel Props:Reference: - 87. Outgoing r'ship
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FOUND_INto/from Plectranthus Scutellarioides (Plant) Rel Props:Reference: - 89. Outgoing r'ship
FOUND_INto/from Plectranthus Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 90. Outgoing r'ship
FOUND_INto/from Plectranthus Vettiveroides (Plant) Rel Props:Reference: - 91. Outgoing r'ship
FOUND_INto/from Rhus Sylvestris (Plant) Rel Props:Reference: - 92. Outgoing r'ship
FOUND_INto/from Roylea Cinerea (Plant) Rel Props:Reference: - 93. Outgoing r'ship
FOUND_INto/from Salvia Aegyptiaca (Plant) Rel Props:Reference: - 94. Outgoing r'ship
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FOUND_INto/from Salvia Broussonetii (Plant) Rel Props:Reference: - 96. Outgoing r'ship
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FOUND_INto/from Salvia Carduacea (Plant) Rel Props:Reference: - 100. Outgoing r'ship
FOUND_INto/from Salvia Castanea (Plant) Rel Props:Reference: - 101. Outgoing r'ship
FOUND_INto/from Salvia Cilicica (Plant) Rel Props:Reference: - 102. Outgoing r'ship
FOUND_INto/from Salvia Clevelandii (Plant) Rel Props:Reference: - 103. Outgoing r'ship
FOUND_INto/from Salvia Coccinea (Plant) Rel Props:Reference: - 104. Outgoing r'ship
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FOUND_INto/from Salvia Digitaloides (Plant) Rel Props:Reference: - 108. Outgoing r'ship
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FOUND_INto/from Salvia Lavandulifolia (Plant) Rel Props:Reference: - 121. Outgoing r'ship
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FOUND_INto/from Salvia Leucantha (Plant) Rel Props:Reference: - 123. Outgoing r'ship
FOUND_INto/from Salvia Lineata (Plant) Rel Props:Reference: - 124. Outgoing r'ship
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FOUND_INto/from Salvia Mirzayanii (Plant) Rel Props:Reference: - 129. Outgoing r'ship
FOUND_INto/from Salvia Moorcroftiana (Plant) Rel Props:Reference: - 130. Outgoing r'ship
FOUND_INto/from Salvia Mukerjeei (Plant) Rel Props:Reference: - 131. Outgoing r'ship
FOUND_INto/from Salvia Munzii (Plant) Rel Props:Reference: - 132. Outgoing r'ship
FOUND_INto/from Salvia Nemorosa (Plant) Rel Props:Reference: - 133. Outgoing r'ship
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FOUND_INto/from Salvia Oxyodon (Plant) Rel Props:Reference: - 136. Outgoing r'ship
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FOUND_INto/from Salvia Palaestina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 138. Outgoing r'ship
FOUND_INto/from Salvia Parryi (Plant) Rel Props:Reference: - 139. Outgoing r'ship
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FOUND_INto/from Salvia Prionitis (Plant) Rel Props:Reference: - 145. Outgoing r'ship
FOUND_INto/from Salvia Przewalskii (Plant) Rel Props:Reference: - 146. Outgoing r'ship
FOUND_INto/from Salvia Przewalskll (Plant) Rel Props:Reference: - 147. Outgoing r'ship
FOUND_INto/from Salvia Roborowskii (Plant) Rel Props:Reference: - 148. Outgoing r'ship
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FOUND_INto/from Salvia Spinosa (Plant) Rel Props:Reference: - 152. Outgoing r'ship
FOUND_INto/from Salvia Splendens (Plant) Rel Props:Reference: - 153. Outgoing r'ship
FOUND_INto/from Salvia Spp (Plant) Rel Props:Reference: - 154. Outgoing r'ship
FOUND_INto/from Salvia Staminea (Plant) Rel Props:Reference: - 155. Outgoing r'ship
FOUND_INto/from Salvia Syriaca (Plant) Rel Props:Reference: - 156. Outgoing r'ship
FOUND_INto/from Salvia Tomentosa (Plant) Rel Props:Reference: - 157. Outgoing r'ship
FOUND_INto/from Salvia Trijuga (Plant) Rel Props:Reference: - 158. Outgoing r'ship
FOUND_INto/from Salvia Urolepis (Plant) Rel Props:Reference: - 159. Outgoing r'ship
FOUND_INto/from Salvia Verbenaca (Plant) Rel Props:Reference: - 160. Outgoing r'ship
FOUND_INto/from Salvia Virgata (Plant) Rel Props:Reference: - 161. Outgoing r'ship
FOUND_INto/from Salvia Viridis (Plant) Rel Props:Reference: - 162. Outgoing r'ship
FOUND_INto/from Salvia Wiedemannii (Plant) Rel Props:Reference: - 163. Outgoing r'ship
FOUND_INto/from Salvia Xalapensis (Plant) Rel Props:Reference: - 164. Outgoing r'ship
FOUND_INto/from Salvia Yosgadensis (Plant) Rel Props:Reference: - 165. Outgoing r'ship
FOUND_INto/from Salvia Yunnanensis (Plant) Rel Props:Reference: - 166. Outgoing r'ship
FOUND_INto/from Spiraea Thunbergii (Plant) Rel Props:Reference: - 167. Outgoing r'ship
FOUND_INto/from Tephrosia Apollinea (Plant) Rel Props:Reference: - 168. Outgoing r'ship
FOUND_INto/from Tephrosia Candida (Plant) Rel Props:Reference: - 169. Outgoing r'ship
FOUND_INto/from Tephrosia Falciformis (Plant) Rel Props:Reference: - 170. Outgoing r'ship
FOUND_INto/from Tephrosia Maxima (Plant) Rel Props:Reference: - 171. Outgoing r'ship
FOUND_INto/from Tephrosia Pumila (Plant) Rel Props:Reference: - 172. Outgoing r'ship
FOUND_INto/from Tephrosia Purpurea (Plant) Rel Props:Reference: - 173. Outgoing r'ship
FOUND_INto/from Tephrosia Spinosa (Plant) Rel Props:Reference: - 174. Outgoing r'ship
FOUND_INto/from Tephrosia Uniflora (Plant) Rel Props:Reference: - 175. Outgoing r'ship
FOUND_INto/from Tephrosia Villosa (Plant) Rel Props:Reference: - 176. Outgoing r'ship
FOUND_INto/from Tephrosia Vogelii (Plant) Rel Props:Reference: - 177. Outgoing r'ship
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FOUND_INto/from Tulipa Gesneriana (Plant) Rel Props:Reference: - 179. Outgoing r'ship
FOUND_INto/from Tulipa Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all; Reference: - 180. Outgoing r'ship
FOUND_INto/from Vatica Cinerea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 181. Outgoing r'ship
FOUND_INto/from Vatica Diospyroides (Plant) Rel Props:Reference: - 182. Outgoing r'ship
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FOUND_INto/from Walsura Tubulata (Plant) Rel Props:Reference: - 192. Outgoing r'ship
FOUND_INto/from Walsura Yunnanensis (Plant) Rel Props:Reference: