Samaderine Y
PubChem CID: 25077775
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| Compound Synonyms | Samaderine Y, (-)-samaderine Y, CHEBI:66163, (1beta,11beta,12alpha)-1,11,12-Trihydroxy-13,20-epoxypicras-3-ene-2,16-dione, (1R,2R,6R,8S,12S,13S,14R,15R,16S,17S)-12,15,16-trihydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-4,11-dione, (1R,2R,6R,8S,12S,13S,14R,15R,16S,17S)-12,15,16-trihydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo(12.5.0.01,6.02,17.08,13)nonadec-9-ene-4,11-dione, Q27134691 |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 776.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,2R,6R,8S,12S,13S,14R,15R,16S,17S)-12,15,16-trihydroxy-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 | -0.8 |
| Molecular Formula | C20H26O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RIJRPXOHKGHZPR-SEAJDPHJSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.356 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.439 |
| Compound Name | Samaderine Y |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 378.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 378.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6759102000000001 |
| Inchi | InChI=1S/C20H26O7/c1-8-4-10(21)16(24)18(2)9(8)5-12-20-7-26-19(3,11(20)6-13(22)27-12)17(25)14(23)15(18)20/h4,9,11-12,14-17,23-25H,5-7H2,1-3H3/t9-,11-,12+,14+,15+,16+,17-,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]4CC(=O)O3)(OC5)C)O)O)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Samadera Indica (Plant) Rel Props:Source_db:cmaup_ingredients