(1R,4aS,5S,6R,7R,8S,8aR)-7-acetyloxy-8-benzoyloxy-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethylspiro[3,4,5,7,8,8a-hexahydro-2H-naphthalene-6,2'-oxirane]-1-carboxylic acid
PubChem CID: 118707631
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| Compound Synonyms | CHEMBL3314493, BDBM50046955 |
|---|---|
| Topological Polar Surface Area | 123.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 923.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Uniprot Id | P37238 |
| Iupac Name | (1R,4aS,5S,6R,7R,8S,8aR)-7-acetyloxy-8-benzoyloxy-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethylspiro[3,4,5,7,8,8a-hexahydro-2H-naphthalene-6,2'-oxirane]-1-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 4.4 |
| Molecular Formula | C29H38O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AELDBPDJBONNBN-YEXSUBDNSA-N |
| Fcsp3 | 0.6206896551724138 |
| Logs | -3.999 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.582 |
| Compound Name | (1R,4aS,5S,6R,7R,8S,8aR)-7-acetyloxy-8-benzoyloxy-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethylspiro[3,4,5,7,8,8a-hexahydro-2H-naphthalene-6,2'-oxirane]-1-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 514.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 514.257 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 514.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.275213000000002 |
| Inchi | InChI=1S/C29H38O8/c1-18(13-16-30)11-12-21-27(3)14-8-15-28(4,26(33)34)23(27)22(24(36-19(2)31)29(21)17-35-29)37-25(32)20-9-6-5-7-10-20/h5-7,9-10,13,21-24,30H,8,11-12,14-17H2,1-4H3,(H,33,34)/b18-13+/t21-,22-,23+,24+,27+,28+,29-/m0/s1 |
| Smiles | C/C(=C\CO)/CC[C@H]1[C@]2(CCC[C@@]([C@@H]2[C@@H]([C@H]([C@]13CO3)OC(=O)C)OC(=O)C4=CC=CC=C4)(C)C(=O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scoparia Dulcis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all