Rel-Laxiflorin R
PubChem CID: 60154786
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| Compound Synonyms | Rel-Laxiflorin R, CHEMBL2088265 |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 777.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,2S,5R,7R,8S,13R)-7,10-dihydroxy-12,12-dimethyl-6-methylidene-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadec-10-ene-9,16-dione |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Molecular Formula | C20H24O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LRBFGRIVMPSVAV-JYDRGEROSA-N |
| Fcsp3 | 0.7 |
| Logs | -4.526 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.668 |
| Compound Name | Rel-Laxiflorin R |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 344.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 344.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3281234000000004 |
| Inchi | InChI=1S/C20H24O5/c1-9-10-4-5-11-19(7-10,16(9)23)17(24)14(22)15-18(2,3)13-6-12(21)20(11,15)8-25-13/h10-11,13,16,22-23H,1,4-8H2,2-3H3/t10-,11-,13-,16-,19+,20-/m1/s1 |
| Smiles | CC1([C@H]2CC(=O)[C@@]3(C1=C(C(=O)[C@]45[C@H]3CC[C@H](C4)C(=C)[C@H]5O)O)CO2)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Eriocalyx (Plant) Rel Props:Source_db:cmaup_ingredients