Laurycolactone A
PubChem CID: 46878902
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| Compound Synonyms | Laurycolactone A, 85643-76-1, DTXSID50234898, (1S,2R,5S,9S,10S,11R,12R,15R)-11-hydroxy-2,6,9,15-tetramethyl-13-oxatetracyclo[10.2.1.02,10.05,9]pentadec-6-ene-3,8,14-trione, 2,5-Methano-2H-indeno(4,5-d)oxepin-4,6,10(1H)-trione, 5,5a,7,7a,10a,10b-hexahydro-1-hydroxy-5a,8,10a,11-tetramethyl-, (1R,2R,5S,5aR,7aS,10aS,10bS,11R)-, (1R,2R,5S,5aR,7aS,10aS,10bS,11R)-1-hydroxy-5a,8,10a,11-tetramethyl-5,5a,7,7a,10a,10b-hexahydro-2H-2,5-methanoindeno[4,5-d]oxepine-4,6,10(1H)-trione, 2,5-Methano-2H-indeno(4,5-d)oxepin-4,6,10(1H)-trione, 5,5a,7,7a,10a,10b-hexahydro-1-hydroxy-5a,8,10a,11-tetramethyl-, (1R- (1alpha,2alpha,5alpha,5aalpha,7abeta,10aalpha,10bbeta,11R*))-, (1S,2R,5S,9S,10S,11R,12R,15R)-11-hydroxy-2,6,9,15-tetramethyl-13-oxatetracyclo(10.2.1.02,10.05,9)pentadec-6-ene-3,8,14-trione, CHEMBL1081422, DTXCID80157389, DA-64883, HY-126613, CS-0105893, 2,5-Methano-2H-indeno(4,5-d)oxepin-4,6,10(1H)-trione, 5,5a,7,7a,10a,10b-hexahydro-1-hydroxy-5a,8,10a,11-tetramethyl-, (1R-(1alpha,2alpha,5alpha,5aalpha,7abeta,10aalpha,10bbeta,11R*))- |
|---|---|
| Topological Polar Surface Area | 80.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 679.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,2R,5S,9S,10S,11R,12R,15R)-11-hydroxy-2,6,9,15-tetramethyl-13-oxatetracyclo[10.2.1.02,10.05,9]pentadec-6-ene-3,8,14-trione |
| Prediction Hob | 1.0 |
| Xlogp | 0.4 |
| Molecular Formula | C18H22O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WDYBZQLVYRBSPT-ZICNYRAQSA-N |
| Fcsp3 | 0.7222222222222222 |
| Logs | -3.919 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.927 |
| Compound Name | Laurycolactone A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 318.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 318.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.059587800000001 |
| Inchi | InChI=1S/C18H22O5/c1-7-5-10(19)17(3)9(7)6-11(20)18(4)12-8(2)14(23-16(12)22)13(21)15(17)18/h5,8-9,12-15,21H,6H2,1-4H3/t8-,9+,12-,13+,14-,15-,17-,18+/m1/s1 |
| Smiles | C[C@H]1[C@@H]2[C@@H]([C@@H]3[C@@]4([C@@H](CC(=O)[C@]3([C@H]1C(=O)O2)C)C(=CC4=O)C)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aralidium Pinnatifidum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Bersama Swinnyi (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Blainvillea Latifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Cheilanthes Marantae (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Euphorbia Resinifera (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Eurycoma Longifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Eurycoma Sp (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Geigeria Schinzii (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Goniothalamus Undulatus (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Helichrysum Angustifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Helichrysum Sutherlandii (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Leontice Kiangnanensis (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Lophocereus Marginatus (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Nemuaron Humboldtii (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Ophryosporus Charua (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Pachycereus Pringlei (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Papaver Radicatum (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Pinus Glauca (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Prosopis Kuntzei (Plant) Rel Props:Source_db:cmaup_ingredients - 20. Outgoing r'ship
FOUND_INto/from Pteris Spinulosa (Plant) Rel Props:Source_db:cmaup_ingredients - 21. Outgoing r'ship
FOUND_INto/from Stenocereus Thurberi (Plant) Rel Props:Source_db:cmaup_ingredients - 22. Outgoing r'ship
FOUND_INto/from Vitex Negundo (Plant) Rel Props:Source_db:cmaup_ingredients