Withangulatin G
PubChem CID: 16757495
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| Compound Synonyms | withangulatin G, 2-((1S)-1-((4S,5R,6R,8R,9S,10R,13S,14R,16S,17R)-4,5,6,14,16,17-hexahydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,15,16-octahydro-4H-cyclopenta(a)phenanthren-17-yl)-1-hydroxyethyl)-4,5-dimethyl-2,3-dihydropyran-6-one, 2-[(1S)-1-[(4S,5R,6R,8R,9S,10R,13S,14R,16S,17R)-4,5,6,14,16,17-hexahydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-4,5-dimethyl-2,3-dihydropyran-6-one, CHEMBL230882, 946074-83-5 |
|---|---|
| Topological Polar Surface Area | 185.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | 2-[(1S)-1-[(4S,5R,6R,8R,9S,10R,13S,14R,16S,17R)-4,5,6,14,16,17-hexahydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-4,5-dimethyl-2,3-dihydropyran-6-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.8 |
| Molecular Formula | C28H40O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AXVGKUKJECSDCD-WRSGZQNXSA-N |
| Fcsp3 | 0.7857142857142857 |
| Logs | -3.486 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.007 |
| Compound Name | Withangulatin G |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 536.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 536.262 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 536.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5373316000000012 |
| Inchi | InChI=1S/C28H40O10/c1-13-10-21(38-22(33)14(13)2)25(5,34)28(37)20(32)12-26(35)16-11-19(31)27(36)18(30)7-6-17(29)24(27,4)15(16)8-9-23(26,28)3/h6-7,15-16,18-21,30-32,34-37H,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@H](C[C@@]3([C@@]2(CC[C@H]4[C@H]3C[C@H]([C@@]5([C@@]4(C(=O)C=C[C@@H]5O)C)O)O)C)O)O)O)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Physalis Angulata (Plant) Rel Props:Source_db:cmaup_ingredients