Withangulatin C
PubChem CID: 16757390
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| Compound Synonyms | withangulatin C, (1S,2R,6S,7R,9R,11R,12R,13S,15S,16S)-15-((1S)-1-((2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl)-6,12,15-trihydroxy-13-methoxy-2,16-dimethyl-8-oxapentacyclo(9.7.0.02,7.07,9.012,16)octadecan-3-one, (1S,2R,6S,7R,9R,11R,12R,13S,15S,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-6,12,15-trihydroxy-13-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one, CHEMBL390641, 946074-79-9 |
|---|---|
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| 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]-6,12,15-trihydroxy-13-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.2 |
| Molecular Formula | C29H42O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HHRFLEWOTNKYIA-AMIWPQNTSA-N |
| Fcsp3 | 0.8620689655172413 |
| Logs | -4.116 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.955 |
| Compound Name | Withangulatin C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 534.283 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 534.283 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 534.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.076505200000003 |
| Inchi | InChI=1S/C29H42O9/c1-14-11-20(37-23(32)15(14)2)26(5,33)27(34)13-22(36-6)28(35)17-12-21-29(38-21)19(31)8-7-18(30)25(29,4)16(17)9-10-24(27,28)3/h16-17,19-22,31,33-35H,7-13H2,1-6H3/t16-,17+,19-,20?,21+,22-,24+,25-,26-,27-,28-,29+/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)CC[C@@H]6O)C)O5)C)O)OC)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