Withangulatin B
PubChem CID: 16757497
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| Compound Synonyms | withangulatin B, (1S,2R,6S,7R,9R,11R,12R,13S,15S,16S)-15-((1S)-1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl)-6,12,13,15-tetrahydroxy-2,16-dimethyl-8-oxapentacyclo(9.7.0.02,7.07,9.012,16)octadec-4-en-3-one, (1S,2R,6S,7R,9R,11R,12R,13S,15S,16S)-15-[(1S)-1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-6,12,13,15-tetrahydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one, CHEMBL390851, 946074-78-8 |
|---|---|
| Topological Polar Surface Area | 157.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,2R,6S,7R,9R,11R,12R,13S,15S,16S)-15-[(1S)-1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-6,12,13,15-tetrahydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.3 |
| Molecular Formula | C28H38O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SPWPBRRAOLCYQT-FDDVJPDWSA-N |
| Fcsp3 | 0.7857142857142857 |
| Logs | -3.972 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.715 |
| Compound Name | Withangulatin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 518.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 518.252 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 518.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7091386000000015 |
| Inchi | InChI=1S/C28H38O9/c1-13-10-20(36-22(32)14(13)2)25(5,33)26(34)12-19(31)27(35)16-11-21-28(37-21)18(30)7-6-17(29)24(28,4)15(16)8-9-23(26,27)3/h6-7,15-16,18-21,30-31,33-35H,8-12H2,1-5H3/t15-,16+,18-,19-,20?,21+,23+,24-,25-,26-,27-,28+/m0/s1 |
| Smiles | CC1=C(C(=O)OC(C1)[C@@](C)([C@@]2(C[C@@H]([C@@]3([C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=C[C@@H]6O)C)O5)C)O)O)O)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Physalis Angulata (Plant) Rel Props:Source_db:cmaup_ingredients