Withanoside V
PubChem CID: 10700345
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| Compound Synonyms | Withanoside V, 256520-90-8, UNII-EKV8XP7MQ6, EKV8XP7MQ6, (2R)-2-[(1S)-1-[(1S,3R,8S,9S,10R,13S,14S,17R)-1-hydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one, Ergosta-5,24-dien-26-oic acid, 3-((6-o-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-1,22-dihydroxy-,sigma-lactone, (1alpha,3beta,22R)-, (1alpha,3beta,22R)-1-Hydroxy-26-oxo-22,26-epoxyergosta-5,24-dien-3-yl 6-O-beta-D-glucopyranosyl-beta-D-glucopyranoside, ERGOSTA-5,24-DIEN-26-OIC ACID, 3-((6-O-.BETA.-D-GLUCOPYRANOSYL-.BETA.-D-GLUCOPYRANOSYL)OXY)-1,22-DIHYDROXY-,.SIGMA.-LACTONE, (1.ALPHA.,3.BETA.,22R)-, (1alpha,3beta,22R)-3-[(6-O-beta-D-Glucopyranosyl-beta-D-glucopyranosyl)oxy]-1,22-dihydroxyergosta-5,24-dien-26-oic acid delta-lactone, DTXSID20443612, (2R)-2-((1S)-1-((1S,3R,8S,9S,10R,13S,14S,17R)-1-hydroxy-10,13-dimethyl-3-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)oxan-2-yl)oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-17-yl)ethyl)-4,5-dimethyl-2,3-dihydropyran-6-one, DTXCID20394433, CHEBI:231687, Withanoside V, analytical standard, HY-N8671, AKOS040762511, CS-0148888, Q27277219, WITHANOSIDE V (CONSTITUENT OF ASHWAGANDHA ROOT), Ergosta-5,24-dien-26-oic acid, 3-[(6-O-ss-D-glucopyranosyl-ss-D-glucopyranosyl)oxy]-1,22-dihydroxy-, d-lactone, (1a,3ss,22R)-, Withanoside V, ergosta-5,24-dien-26-one, 22,26-epoxy-3-((6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-1-hydroxy-, (1alpha,3beta,22R)- |
|---|---|
| Topological Polar Surface Area | 225.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1450.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 20.0 |
| Iupac Name | (2R)-2-[(1S)-1-[(1S,3R,8S,9S,10R,13S,14S,17R)-1-hydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.7 |
| Molecular Formula | C40H62O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZBLWKSUMHLVXAM-KFJRISAASA-N |
| Fcsp3 | 0.875 |
| Logs | -3.628 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.698 |
| Compound Name | Withanoside V |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 766.414 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 766.414 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 766.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.125316400000004 |
| Inchi | InChI=1S/C40H62O14/c1-17-12-26(52-36(49)18(17)2)19(3)23-8-9-24-22-7-6-20-13-21(14-29(42)40(20,5)25(22)10-11-39(23,24)4)51-38-35(48)33(46)31(44)28(54-38)16-50-37-34(47)32(45)30(43)27(15-41)53-37/h6,19,21-35,37-38,41-48H,7-16H2,1-5H3/t19-,21+,22-,23+,24-,25-,26+,27+,28+,29-,30+,31+,32-,33-,34+,35+,37+,38+,39+,40-/m0/s1 |
| Smiles | CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4([C@H](C[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)O)C)C)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Withania Somnifera (Plant) Rel Props:Source_db:cmaup_ingredients