Withametelin I
PubChem CID: 44425443
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| Compound Synonyms | WITHAMETELIN I, CHEMBL427260 |
|---|---|
| Topological Polar Surface Area | 85.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (7S,9R,17R)-17-hydroxy-2,16-dimethyl-15-[(1R,4R,5R)-1-methyl-8-methylidene-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.3 |
| Molecular Formula | C28H36O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OBTZJKZMPCCZDQ-UGWUAXDBSA-N |
| Fcsp3 | 0.7857142857142857 |
| Logs | -4.675 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.223 |
| Compound Name | Withametelin I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 468.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 468.251 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 468.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.7456580000000015 |
| Inchi | InChI=1S/C28H36O6/c1-14-24(31)33-20-12-25(14,2)32-13-16(20)18-8-7-17-15-10-23-28(34-23)9-5-6-21(29)27(28,4)19(15)11-22(30)26(17,18)3/h5-6,15-20,22-23,30H,1,7-13H2,2-4H3/t15?,16-,17?,18?,19?,20+,22+,23+,25+,26?,27?,28+/m0/s1 |
| Smiles | C[C@]12C[C@H]([C@@H](CO1)C3CCC4C3([C@@H](CC5C4C[C@@H]6[C@]7(C5(C(=O)C=CC7)C)O6)O)C)OC(=O)C2=C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Datura Metel (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all