[(2S,4R,5S)-6-[[(2R,4S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1S,2R,6aR,6aS,6bR,9R,10R,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
PubChem CID: 6713990
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| Compound Synonyms | Asiaticoside, Prestwick0_000989, Prestwick1_000989, Prestwick2_000989, SPBio_002958, HMS1571E19, [(2S,4R,5S)-6-[[(2R,4S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1S,2R,6aR,6aS,6bR,9R,10R,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate |
|---|---|
| Topological Polar Surface Area | 315.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 67.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1820.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 19.0 |
| Iupac Name | [(2S,4R,5S)-6-[[(2R,4S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1S,2R,6aR,6aS,6bR,9R,10R,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 0.1 |
| Molecular Formula | C48H78O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WYQVAPGDARQUBT-LTLCQFKNSA-N |
| Fcsp3 | 0.9375 |
| Logs | -2.822 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.666 |
| Compound Name | [(2S,4R,5S)-6-[[(2R,4S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1S,2R,6aR,6aS,6bR,9R,10R,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 958.514 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 958.514 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 959.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 27.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.1896246000000055 |
| Inchi | InChI=1S/C48H78O19/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(51)39(60)45(5,19-50)27(44)11-12-47(28,46)7)43(61)67-42-36(58)33(55)31(53)26(65-42)18-62-40-37(59)34(56)38(25(17-49)64-40)66-41-35(57)32(54)30(52)22(3)63-41/h8,20-22,24-42,49-60H,9-19H2,1-7H3/t20-,21+,22?,24-,25?,26?,27?,28-,29+,30+,31-,32+,33-,34+,35?,36?,37?,38-,39+,40-,41+,42+,44+,45+,46-,47-,48?/m1/s1 |
| Smiles | C[C@@H]1CCC2(CC[C@@]3(C(=CC[C@H]4[C@]3(CCC5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O[C@H]6C([C@@H]([C@@H](C(O6)CO[C@H]7C([C@@H]([C@@H](C(O7)CO)O[C@H]8C([C@H]([C@H](C(O8)C)O)O)O)O)O)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Centella Asiatica (Plant) Rel Props:Source_db:cmaup_ingredients