Langduin A
PubChem CID: 70698269
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| Compound Synonyms | Langduin A, CHEMBL4128657, CHEBI:69822, Q27138163 |
|---|---|
| Topological Polar Surface Area | 94.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 676.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3aR,6aS,7S,10R,10aR,10bS)-3a,10a-dihydroxy-5-(hydroxymethyl)-2,10-dimethyl-7-propan-2-yl-4,6a,7,9,10,10b-hexahydrobenzo[e]azulene-3,8-dione |
| Prediction Hob | 1.0 |
| Xlogp | 0.4 |
| Molecular Formula | C20H28O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BGNXBPPAQJJLSA-QEUCBDMBSA-N |
| Fcsp3 | 0.7 |
| Logs | -3.16 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.083 |
| Compound Name | Langduin A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 348.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 348.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1203218000000006 |
| Inchi | InChI=1S/C20H28O5/c1-10(2)17-14-7-13(9-21)8-19(24)16(5-11(3)18(19)23)20(14,25)12(4)6-15(17)22/h5,7,10,12,14,16-17,21,24-25H,6,8-9H2,1-4H3/t12-,14+,16-,17+,19-,20-/m1/s1 |
| Smiles | C[C@@H]1CC(=O)[C@H]([C@H]2[C@]1([C@@H]3C=C(C(=O)[C@]3(CC(=C2)CO)O)C)O)C(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Fischeriana (Plant) Rel Props:Source_db:cmaup_ingredients