Withangulatin H
PubChem CID: 16755899
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| Compound Synonyms | withangulatin H, (1S,2R,5R,7S,9R,11R,12R,14S,15R,16S)-15-((1S)-1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl)-12,14,15-trihydroxy-5-methoxy-2,16-dimethyl-8-oxapentacyclo(9.7.0.02,7.07,9.012,16)octadecan-3-one, (1S,2R,5R,7S,9R,11R,12R,14S,15R,16S)-15-[(1S)-1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-12,14,15-trihydroxy-5-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one, CHEMBL387565, 946074-84-6 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Inchi Key | NOHSWOPJQMNCOF-FZDKHTNSSA-N |
| Fcsp3 | 0.8620689655172413 |
| Rotatable Bond Count | 3.0 |
| Heavy Atom Count | 38.0 |
| Compound Name | Withangulatin H |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 534.283 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 534.283 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 534.6 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,2R,5R,7S,9R,11R,12R,14S,15R,16S)-15-[(1S)-1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-12,14,15-trihydroxy-5-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -3.4230052000000026 |
| Inchi | InChI=1S/C29H42O9/c1-14-9-21(37-23(32)15(14)2)26(5,33)29(35)20(31)13-27(34)18-11-22-28(38-22)12-16(36-6)10-19(30)25(28,4)17(18)7-8-24(27,29)3/h16-18,20-22,31,33-35H,7-13H2,1-6H3/t16-,17-,18+,20-,21?,22+,24-,25-,26-,27+,28+,29-/m0/s1 |
| Smiles | CC1=C(C(=O)OC(C1)[C@@](C)([C@@]2([C@H](C[C@@]3([C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C[C@@H](C6)OC)C)O5)C)O)O)O)O)C |
| Xlogp | 0.7 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C29H42O9 |
- 1. Outgoing r'ship
FOUND_INto/from Physalis Angulata (Plant) Rel Props:Source_db:cmaup_ingredients