Verbesinoside A
PubChem CID: 45267377
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| Compound Synonyms | VERBESINOSIDE A, CHEMBL563122 |
|---|---|
| Topological Polar Surface Area | 309.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 77.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2180.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 22.0 |
| Iupac Name | (1S,2R,5R,7S,10R,15S,18S,20R,22S)-7-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,6,10,17,17-hexamethyl-18-(3,4,5-trimethoxybenzoyl)oxyhexacyclo[12.9.0.01,22.02,11.05,10.015,20]tricos-13-ene-20-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 3.1 |
| Molecular Formula | C56H82O21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GCZSPLWJXTWMPZ-VPWWVLPPSA-N |
| Fcsp3 | 0.8214285714285714 |
| Logs | -1.223 |
| Rotatable Bond Count | 14.0 |
| Logd | 1.263 |
| Compound Name | Verbesinoside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1090.53 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1090.53 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 1091.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 23.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.7113185376623425 |
| Inchi | InChI=1S/C56H82O21/c1-51(2)20-28-27-10-11-35-53(5)14-13-36(76-49-45(41(62)39(60)32(22-57)73-49)77-48-43(64)40(61)33(24-72-48)74-47-42(63)38(59)29(58)23-71-47)52(3,4)34(53)12-15-54(35,6)56(27)19-26(56)18-55(28,50(66)67)21-37(51)75-46(65)25-16-30(68-7)44(70-9)31(17-25)69-8/h10,16-17,26,28-29,32-43,45,47-49,57-64H,11-15,18-24H2,1-9H3,(H,66,67)/t26-,28+,29-,32-,33-,34+,35?,36+,37+,38+,39-,40+,41+,42-,43-,45-,47+,48+,49+,53+,54-,55-,56-/m1/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3(C2CC=C4[C@]35C[C@H]5C[C@@]6([C@H]4CC([C@H](C6)OC(=O)C7=CC(=C(C(=C7)OC)OC)OC)(C)C)C(=O)O)C)(C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Verbesina Virginica (Plant) Rel Props:Source_db:cmaup_ingredients