Thalicoside A2
PubChem CID: 21606556
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| Compound Synonyms | thalicoside A2, (2R,3R,4S,5S,6R)-2-(((1S,3R,6S,7R,8R,11S,12S,14S,15R,16R)-14-hydroxy-15-((2S,3S)-3-hydroxy-6-methylhept-5-en-2-yl)-7,12,16-trimethyl-6-((2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl)oxy-7-pentacyclo(9.7.0.01,3.03,8.012,16)octadecanyl)methoxy)-6-(hydroxymethyl)oxane-3,4,5-triol, (2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,7R,8R,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2S,3S)-3-hydroxy-6-methylhept-5-en-2-yl]-7,12,16-trimethyl-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-7-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol, CHEMBL446322, 289664-95-5 |
|---|---|
| Topological Polar Surface Area | 219.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1390.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 21.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,7R,8R,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2S,3S)-3-hydroxy-6-methylhept-5-en-2-yl]-7,12,16-trimethyl-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-7-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 2.9 |
| Molecular Formula | C41H68O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DQRIDXWUXLELEC-DLHBQLSASA-N |
| Fcsp3 | 0.951219512195122 |
| Logs | -3.799 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.802 |
| Compound Name | Thalicoside A2 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 768.466 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 768.466 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 769.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 21.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.793588400000002 |
| Inchi | InChI=1S/C41H68O13/c1-20(2)7-8-22(43)21(3)29-23(44)15-39(6)27-10-9-26-37(4,19-52-36-34(50)32(48)31(47)25(16-42)53-36)28(54-35-33(49)30(46)24(45)17-51-35)11-12-40(26)18-41(27,40)14-13-38(29,39)5/h7,21-36,42-50H,8-19H2,1-6H3/t21-,22+,23+,24+,25-,26+,27+,28+,29+,30+,31-,32+,33-,34-,35+,36-,37+,38-,39+,40-,41+/m1/s1 |
| Smiles | C[C@@H]([C@H]1[C@H](C[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H]([C@@]5(C)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)C)C)O)[C@H](CC=C(C)C)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Thalictrum Minus (Plant) Rel Props:Source_db:cmaup_ingredients