Caseamembrin B
PubChem CID: 11237186
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| Compound Synonyms | CASEAMEMBRIN B, ((1R,3R,5S,6aR,7S,8S,10R,10aR)-1-acetyloxy-10-hydroxy-3-methoxy-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,3R,5S,6aR,7S,8S,10R,10aR)-1-acetyloxy-10-hydroxy-3-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate, CHEMBL470761, 664351-46-6 |
|---|---|
| Topological Polar Surface Area | 91.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 879.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(1R,3R,5S,6aR,7S,8S,10R,10aR)-1-acetyloxy-10-hydroxy-3-methoxy-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 | 5.3 |
| Molecular Formula | C28H42O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RGZKHYXCYJSLDP-YSUIGKFQSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -4.403 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.24 |
| Compound Name | Caseamembrin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 490.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 490.293 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 490.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.501249400000002 |
| Inchi | InChI=1S/C28H42O7/c1-9-16(3)11-12-27(7)18(5)13-23(30)28-21(25(32-8)35-26(28)33-19(6)29)14-20(15-22(27)28)34-24(31)17(4)10-2/h9,14,17-18,20,22-23,25-26,30H,1,3,10-13,15H2,2,4-8H3/t17?,18-,20+,22+,23+,25+,26-,27-,28-/m0/s1 |
| Smiles | CCC(C)C(=O)O[C@H]1C[C@@H]2[C@@]([C@H](C[C@H]([C@@]23[C@H](O[C@H](C3=C1)OC)OC(=O)C)O)C)(C)CCC(=C)C=C |
| Nring | 3.0 |
| 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