Aferoside A
PubChem CID: 10653150
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| Compound Synonyms | Aferoside A, CHEMBL453507, DTXSID701107103, 182067-83-0, I(2)-D-Glucopyranoside, (3I(2),25R)-spirost-5-en-3-yl O-D-apio-I(2)-D-furanosyl-(1a4)-O-[6-deoxy-I+/--L-mannopyranosyl-(1a2)]- |
|---|---|
| Topological Polar Surface Area | 236.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 60.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1590.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 24.0 |
| Iupac Name | (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 1.2 |
| Is Pains | False |
| Molecular Formula | C44H70O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BBQWPDKSGYVBHY-UODLMIDRSA-N |
| Fcsp3 | 0.9545454545454546 |
| Rotatable Bond Count | 8.0 |
| Compound Name | Aferoside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 854.466 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 854.466 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 855.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 24.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.375473600000003 |
| Inchi | InChI=1S/C44H70O16/c1-20-8-13-44(54-17-20)21(2)30-28(60-44)15-27-25-7-6-23-14-24(9-11-41(23,4)26(25)10-12-42(27,30)5)56-39-36(59-38-33(49)32(48)31(47)22(3)55-38)34(50)35(29(16-45)57-39)58-40-37(51)43(52,18-46)19-53-40/h6,20-22,24-40,45-52H,7-19H2,1-5H3/t20-,21+,22+,24+,25-,26+,27+,28+,29-,30+,31+,32-,33-,34+,35-,36-,37+,38+,39-,40+,41+,42+,43-,44-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@](CO8)(CO)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)OC1 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Costus Afer (Plant) Rel Props:Source_db:cmaup_ingredients