Caseamembrins O
PubChem CID: 6326337
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| Compound Synonyms | Caseamembrins O, CASEAMEMBRIN O, [(1R,3S,5S,6aR,7R,8R,9R,10S,10aR)-1,3,9-triacetyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 3-methylbutanoate, CHEMBL464951, InChI=1/C31H44O10/c1-10-17(4)11-12-30(9)18(5)26(37-19(6)32)27(36)31-23(28(38-20(7)33)41-29(31)39-21(8)34)14-22(15-24(30)31)40-25(35)13-16(2)3/h10,14,16,18,22,24,26-29,36H,1,4,11-13,15H2,2-3,5-9H3/t18-,22+,24+,26+,27+,28+,29?,30-,31-/m0/s |
|---|---|
| Topological Polar Surface Area | 135.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(1R,3S,5S,6aR,7R,8R,9R,10S,10aR)-1,3,9-triacetyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 3-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.8 |
| Molecular Formula | C31H44O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MXZZEEMZKQYYNV-PCCLTOHNSA-N |
| Fcsp3 | 0.6774193548387096 |
| Logs | -4.455 |
| Rotatable Bond Count | 14.0 |
| Logd | 2.883 |
| Compound Name | Caseamembrins O |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 576.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 576.293 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 576.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.521734600000001 |
| Inchi | InChI=1S/C31H44O10/c1-10-17(4)11-12-30(9)18(5)26(37-19(6)32)27(36)31-23(28(38-20(7)33)41-29(31)39-21(8)34)14-22(15-24(30)31)40-25(35)13-16(2)3/h10,14,16,18,22,24,26-29,36H,1,4,11-13,15H2,2-3,5-9H3/t18-,22+,24+,26+,27+,28+,29-,30-,31-/m0/s1 |
| Smiles | C[C@H]1[C@H]([C@H]([C@@]23[C@@H]([C@@]1(C)CCC(=C)C=C)C[C@@H](C=C2[C@@H](O[C@@H]3OC(=O)C)OC(=O)C)OC(=O)CC(C)C)O)OC(=O)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