(1S,2R,5S,7S,10R,11S,14R,15R)-16-ethenyl-10,14-dimethyl-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icos-16-ene-5,7-diol
PubChem CID: 72702445
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL2431150 |
|---|---|
| Topological Polar Surface Area | 49.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 670.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,2R,5S,7S,10R,11S,14R,15R)-16-ethenyl-10,14-dimethyl-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icos-16-ene-5,7-diol |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C23H34O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KIRLHPHUEPKCDT-PSYBGMFNSA-N |
| Fcsp3 | 0.8260869565217391 |
| Logs | -4.353 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.94 |
| Compound Name | (1S,2R,5S,7S,10R,11S,14R,15R)-16-ethenyl-10,14-dimethyl-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icos-16-ene-5,7-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 358.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.251 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 358.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.327836400000001 |
| Inchi | InChI=1S/C23H34O3/c1-4-15-14-26-23-12-8-17(15)21(23,3)10-6-18-19(23)7-11-22(25)13-16(24)5-9-20(18,22)2/h4,14,16-19,24-25H,1,5-13H2,2-3H3/t16-,17+,18-,19+,20+,21+,22-,23-/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C[C@]1(CC[C@@H]3[C@@H]2CC[C@]4([C@]35CC[C@@H]4C(=CO5)C=C)C)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Oranensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aruncus Dioicus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Buxus Sempervirens (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Cabucala Madagascariensis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Centaurea Amara (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Dysoxylum Lenticellatum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Halimeda Macroloba (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Haplopappus Venetus (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Hesperocyparis Macrocarpa (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Kochia Trichophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Phebalium Ozothamnoides (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Piper Futokadsura (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Potentilla Multifida (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Rhaponticum Carthamoides (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Saururus Cernuus (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Strychnos Fendleri (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Vicia Villosa (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Vitex Megapotamica (Plant) Rel Props:Source_db:cmaup_ingredients