Isoscoparin H
PubChem CID: 25209064
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| Compound Synonyms | Isoscoparin H, (1R,2R,4S,5S,9R,10S,13S,15R,16R)-2,15,16-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo(11.2.1.01,10.04,9)hexadecan-11-one, (1R,2R,4S,5S,9R,10S,13S,15R,16R)-2,15,16-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-11-one, CHEMBL551365, 1097647-31-8 |
|---|---|
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 632.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,2R,4S,5S,9R,10S,13S,15R,16R)-2,15,16-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-11-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.3 |
| Molecular Formula | C20H30O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PMYOFNQCRLZIEX-YRBBUVQRSA-N |
| Fcsp3 | 0.85 |
| Logs | -3.36 |
| Rotatable Bond Count | 1.0 |
| Logd | -0.152 |
| Compound Name | Isoscoparin H |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 350.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 350.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 350.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1106210000000005 |
| Inchi | InChI=1S/C20H30O5/c1-10-11-7-12(22)15-19(3)6-4-5-18(2,9-21)13(19)8-14(23)20(15,16(10)24)17(11)25/h11,13-17,21,23-25H,1,4-9H2,2-3H3/t11-,13+,14+,15-,16+,17+,18+,19+,20+/m0/s1 |
| Smiles | C[C@@]1(CCC[C@@]2([C@@H]1C[C@H]([C@]34[C@H]2C(=O)C[C@H]([C@H]3O)C(=C)[C@H]4O)O)C)CO |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Scoparius (Plant) Rel Props:Source_db:cmaup_ingredients