Neodarutoside
PubChem CID: 130539
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| Compound Synonyms | Neodarutoside, 125776-03-6, 3,15,16-Trihydroxypimarane 3,15-bis(glucopyranoside), beta-D-Glucopyranoside, 1-(7-(beta-D-glucopyranosyloxy)-2,3,4,4a,4b,5,6,7,8,8a,9,10-dodecahydro-2,4b,8,8-tetramethyl-2-phenanthrenyl)-2-hydroxyethyl, (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[7-[2-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-2-yl]oxy]oxane-3,4,5-triol, DTXSID60925265, 3-(Hexopyranosyloxy)-16-hydroxypimar-8(14)-en-15-yl hexopyranoside |
|---|---|
| Topological Polar Surface Area | 219.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[7-[2-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-2-yl]oxy]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.0 |
| Molecular Formula | C32H54O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NPDAQZUAWDTCIZ-YJCQVRHNSA-N |
| Fcsp3 | 0.9375 |
| Logs | -3.004 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.295 |
| Compound Name | Neodarutoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 646.356 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 646.356 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 646.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.328280200000002 |
| Inchi | InChI=1S/C32H54O13/c1-30(2)19-6-5-15-11-31(3,21(14-35)45-29-27(41)25(39)23(37)18(13-34)43-29)9-7-16(15)32(19,4)10-8-20(30)44-28-26(40)24(38)22(36)17(12-33)42-28/h11,16-29,33-41H,5-10,12-14H2,1-4H3/t16?,17-,18-,19?,20?,21?,22-,23-,24+,25+,26-,27-,28+,29+,31?,32?/m1/s1 |
| Smiles | CC1(C2CCC3=CC(CCC3C2(CCC1O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)(C)C(CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sigesbeckia Glabrescens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Sigesbeckia Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients