Caseamembrin A
PubChem CID: 11249785
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| Compound Synonyms | CASEAMEMBRIN A, ((1R,3S,5S,6aR,7S,8S,10R,10aR)-1-acetyloxy-3-butanoyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo(d)(2)benzofuran-5-yl) 2-methylbutanoate, [(1R,3S,5S,6aR,7S,8S,10R,10aR)-1-acetyloxy-3-butanoyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate, CHEMBL475676, 664351-45-5 |
|---|---|
| Topological Polar Surface Area | 108.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(1R,3S,5S,6aR,7S,8S,10R,10aR)-1-acetyloxy-3-butanoyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.2 |
| Molecular Formula | C31H46O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TZJHOPZZDGIPGM-RKJNHNLOSA-N |
| Fcsp3 | 0.7096774193548387 |
| Logs | -4.603 |
| Rotatable Bond Count | 14.0 |
| Logd | 3.608 |
| Compound Name | Caseamembrin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 546.319 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 546.319 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 546.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.198946200000001 |
| Inchi | InChI=1S/C31H46O8/c1-9-12-26(34)38-28-23-16-22(37-27(35)19(5)11-3)17-24-30(8,14-13-18(4)10-2)20(6)15-25(33)31(23,24)29(39-28)36-21(7)32/h10,16,19-20,22,24-25,28-29,33H,2,4,9,11-15,17H2,1,3,5-8H3/t19?,20-,22+,24+,25+,28+,29-,30-,31-/m0/s1 |
| Smiles | CCCC(=O)O[C@H]1C2=C[C@H](C[C@H]3[C@@]2([C@@H](C[C@@H]([C@]3(C)CCC(=C)C=C)C)O)[C@H](O1)OC(=O)C)OC(=O)C(C)CC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Sylvestris (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Anthriscus Sylvestris (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Blumea Membranacea (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Casearia Esculenta (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Casearia Graveolens (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Casearia Grewiaefolia (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Casearia Membranacea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Casearia Ovata (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Casearia Sylvestris (Plant) Rel Props:Source_db:npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Casearia Tomentosa (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Casearia Vareca (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Fissistigma Balansae (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Lathyrus Sylvestris (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Lepionurus Sylvestris (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Malus Sylvestris (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Malva Sylvestris (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Melodinus Balansae (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Mentha Sylvestris (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Miliusa Balansae (Plant) Rel Props:Reference: - 20. Outgoing r'ship
FOUND_INto/from Nicotiana Sylvestris (Plant) Rel Props:Reference: - 21. Outgoing r'ship
FOUND_INto/from Phoenix Sylvestris (Plant) Rel Props:Reference: - 22. Outgoing r'ship
FOUND_INto/from Pinus Sylvestris (Plant) Rel Props:Reference: - 23. Outgoing r'ship
FOUND_INto/from Plectranthus Sylvestris (Plant) Rel Props:Reference: - 24. Outgoing r'ship
FOUND_INto/from Rhus Sylvestris (Plant) Rel Props:Reference: - 25. Outgoing r'ship
FOUND_INto/from Trigonella Balansae (Plant) Rel Props:Reference: - 26. Outgoing r'ship
FOUND_INto/from Tulipa Sylvestris (Plant) Rel Props:Reference: - 27. Outgoing r'ship
FOUND_INto/from Vicia Balansae (Plant) Rel Props:Reference: - 28. Outgoing r'ship
FOUND_INto/from Viola Sylvestris (Plant) Rel Props:Reference: