Caseamembrin F
PubChem CID: 11292959
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| Compound Synonyms | CASEAMEMBRIN F, ((2S,4aR,5R,7S,8S,8aR)-4,4a-diformyl-5-hydroxy-7,8-dimethyl-8-(3-methylidenepent-4-enyl)-1,2,5,6,7,8a-hexahydronaphthalen-2-yl) 2-methylbutanoate, [(2S,4aR,5R,7S,8S,8aR)-4,4a-diformyl-5-hydroxy-7,8-dimethyl-8-(3-methylidenepent-4-enyl)-1,2,5,6,7,8a-hexahydronaphthalen-2-yl] 2-methylbutanoate, CHEMBL470550, 664351-51-3 |
|---|---|
| Topological Polar Surface Area | 80.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 738.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(2S,4aR,5R,7S,8S,8aR)-4,4a-diformyl-5-hydroxy-7,8-dimethyl-8-(3-methylidenepent-4-enyl)-1,2,5,6,7,8a-hexahydronaphthalen-2-yl] 2-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.2 |
| Molecular Formula | C25H36O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UESZYYLGCVWOTQ-QWUBLNBUSA-N |
| Fcsp3 | 0.64 |
| Logs | -4.228 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.598 |
| Compound Name | Caseamembrin F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 416.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.256 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 416.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.0512596 |
| Inchi | InChI=1S/C25H36O5/c1-7-16(3)9-10-24(6)18(5)11-22(28)25(15-27)19(14-26)12-20(13-21(24)25)30-23(29)17(4)8-2/h7,12,14-15,17-18,20-22,28H,1,3,8-11,13H2,2,4-6H3/t17?,18-,20+,21+,22+,24-,25+/m0/s1 |
| Smiles | CCC(C)C(=O)O[C@H]1C[C@@H]2[C@@]([C@H](C[C@H]([C@@]2(C(=C1)C=O)C=O)O)C)(C)CCC(=C)C=C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Casearia Membranacea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all