Caseamembrin E
PubChem CID: 11260897
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| Compound Synonyms | CASEAMEMBRIN E, ((1R,3S,5R,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-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,5R,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-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, CHEMBL470549, 664351-50-2 |
|---|---|
| Topological Polar Surface Area | 108.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 969.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(1R,3S,5R,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-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 | 5.3 |
| Molecular Formula | C29H42O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UCTQGEZEUWGOLP-NKFLEMPSSA-N |
| Fcsp3 | 0.6896551724137931 |
| Logs | -4.31 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.147 |
| Compound Name | Caseamembrin E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 518.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 518.288 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 518.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.634111400000002 |
| Inchi | InChI=1S/C29H42O8/c1-9-16(3)11-12-28(8)18(5)13-24(32)29-22(26(34-19(6)30)37-27(29)35-20(7)31)14-21(15-23(28)29)36-25(33)17(4)10-2/h9,14,17-18,21,23-24,26-27,32H,1,3,10-13,15H2,2,4-8H3/t17?,18-,21-,23+,24+,26+,27-,28-,29-/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(=O)C)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 Blumea Membranacea (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Casearia Esculenta (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Casearia Graveolens (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Casearia Grewiaefolia (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Casearia Membranacea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Casearia Ovata (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Casearia Sylvestris (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Casearia Tomentosa (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Casearia Vareca (Plant) Rel Props:Reference: