8,12-Epoxy-13,14,15,16-tetranorlabdane
PubChem CID: 11861328
Connections displayed (default: 10).
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| Compound Synonyms | SCHEMBL19924587, SB46302, 8,12-epoxy-13,14,15,16-tetranorlabdane |
|---|---|
| Topological Polar Surface Area | 9.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 321.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3aR,5aR,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran |
| Prediction Hob | 1.0 |
| Xlogp | 4.7 |
| Molecular Formula | C16H28O |
| Prediction Swissadme | 0.0 |
| Inchi Key | YPZUZOLGGMJZJO-LUYZLQTOSA-N |
| Fcsp3 | 1.0 |
| Logs | -5.3 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.116 |
| Compound Name | 8,12-Epoxy-13,14,15,16-tetranorlabdane |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 236.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.214 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 236.39 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.2666737999999995 |
| Inchi | InChI=1S/C16H28O/c1-14(2)8-5-9-15(3)12(14)6-10-16(4)13(15)7-11-17-16/h12-13H,5-11H2,1-4H3/t12-,13-,15+,16-/m1/s1 |
| Smiles | C[C@]12CCCC([C@H]1CC[C@@]3([C@@H]2CCO3)C)(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Amaranthus Hypochondriacus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Berberis Repens (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Croton Laccifer (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Diphasiastrum Thyoides (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Euphorbia Myrsinites (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Helicteres Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Hippeastrum Papilio (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Limnocharis Flava (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Millettia Ferruginea (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Sedum Litoreum (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Senecio Viscosus (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Teucrium Asiaticum (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Thermopsis Dolichocarpa (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Vicia Amurensis (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Wyethia Mollis (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Zanthoxylum Fraxineum (Plant) Rel Props:Source_db:cmaup_ingredients