Samaderine Z
PubChem CID: 44593590
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| Compound Synonyms | samaderine Z, CHEBI:66164, (1beta,11beta,12alpha,15beta)-1,11,12,15-Tetrahydroxy-13,20-epoxypicras-3-ene-2,16-dione, (1R,2S,3R,6R,8S,12S,13S,14R,15R,16S,17S)-3,12,15,16-tetrahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo(12.5.0.01,6.02,17.08,13)nonadec-9-ene-4,11-dione, (1R,2S,3R,6R,8S,12S,13S,14R,15R,16S,17S)-3,12,15,16-tetrahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-4,11-dione, CHEMBL469501, Q27134692, 185950-80-5 |
|---|---|
| Topological Polar Surface Area | 134.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 808.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,2S,3R,6R,8S,12S,13S,14R,15R,16S,17S)-3,12,15,16-tetrahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-4,11-dione |
| Prediction Hob | 1.0 |
| Xlogp | -1.4 |
| Molecular Formula | C20H26O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KDVYRSSTPWSAJC-GGUABDNCSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.909 |
| Rotatable Bond Count | 0.0 |
| Logd | -0.084 |
| Compound Name | Samaderine Z |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 394.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 394.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 394.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4223040000000007 |
| Inchi | InChI=1S/C20H26O8/c1-7-4-9(21)15(24)18(2)8(7)5-10-20-6-27-19(3,16(25)11(22)13(18)20)14(20)12(23)17(26)28-10/h4,8,10-16,22-25H,5-6H2,1-3H3/t8-,10+,11+,12+,13+,14-,15+,16-,18-,19-,20+/m0/s1 |
| Smiles | CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)O)(OC5)C)O)O)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brucea Javanica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Samadera Indica (Plant) Rel Props:Source_db:cmaup_ingredients