Ophiopogonoside A
PubChem CID: 21589806
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| Compound Synonyms | Ophiopogonoside A, (2R,3R,4S,5S,6R)-2-[[(1R,2S,4aR,5R,8S,8aR)-5,8-dihydroxy-4a,8-dimethyl-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol, 791849-22-4, HY-N4274, AKOS040760087, DA-56471, CS-0032609 |
|---|---|
| Topological Polar Surface Area | 140.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 573.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[[(1R,2S,4aR,5R,8S,8aR)-5,8-dihydroxy-4a,8-dimethyl-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 0.4 |
| Is Pains | False |
| Molecular Formula | C21H38O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DQRUOTCFENUXKV-YQVANZONSA-N |
| Fcsp3 | 1.0 |
| Rotatable Bond Count | 4.0 |
| Compound Name | Ophiopogonoside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 418.257 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 418.257 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 418.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4480674000000002 |
| Inchi | InChI=1S/C21H38O8/c1-10(2)11-5-7-20(3)13(23)6-8-21(4,27)18(20)17(11)29-19-16(26)15(25)14(24)12(9-22)28-19/h10-19,22-27H,5-9H2,1-4H3/t11-,12+,13+,14+,15-,16+,17+,18-,19-,20-,21-/m0/s1 |
| Smiles | CC(C)[C@@H]1CC[C@]2([C@@H](CC[C@]([C@H]2[C@@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)(C)O)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ophiopogon Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients