(3beta,7beta,12beta)-20-[(6-O-beta-D-Glucopyranosyl-beta-D-glucopyranosyl)oxy]-7,12-dihydroxydammara-5,24-dien-3-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside
PubChem CID: 10748754
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| Compound Synonyms | 208764-54-9, (3beta,7beta,12beta)-20-((6-O-beta-D-Glucopyranosyl-beta-D-glucopyranosyl)oxy)-7,12-dihydroxydammara-5,24-dien-3-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside, (3beta,7beta,12beta)-20-[(6-O-beta-D-Glucopyranosyl-beta-D-glucopyranosyl)oxy]-7,12-dihydroxydammara-5,24-dien-3-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside, DTXSID401100827, (3I(2),7I(2),12I(2))-20-[(6-O-I(2)-D-Glucopyranosyl-I(2)-D-glucopyranosyl)oxy]-7,12-dihydroxydammara-5,24-dien-3-yl 2-O-I(2)-D-glucopyranosyl-I(2)-D-glucopyranoside |
|---|---|
| Topological Polar Surface Area | 398.0 |
| Hydrogen Bond Donor Count | 16.0 |
| Heavy Atom Count | 78.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2100.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 30.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(2S)-2-[(3S,7S,8R,9R,10R,12R,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -1.6 |
| Molecular Formula | C54H90O24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SKOMPTIDEDWVJD-GVYXYICBSA-N |
| Fcsp3 | 0.925925925925926 |
| Logs | -2.561 |
| Rotatable Bond Count | 16.0 |
| Logd | 1.004 |
| Compound Name | (3beta,7beta,12beta)-20-[(6-O-beta-D-Glucopyranosyl-beta-D-glucopyranosyl)oxy]-7,12-dihydroxydammara-5,24-dien-3-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1122.58 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1122.58 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 1123.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 30.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.727798000000006 |
| Inchi | InChI=1S/C54H90O24/c1-22(2)10-9-13-53(7,78-48-44(70)40(66)37(63)28(75-48)21-71-46-42(68)38(64)34(60)25(18-55)72-46)23-11-15-52(6)33(23)24(58)16-30-51(5)14-12-32(50(3,4)29(51)17-31(59)54(30,52)8)76-49-45(41(67)36(62)27(20-57)74-49)77-47-43(69)39(65)35(61)26(19-56)73-47/h10,17,23-28,30-49,55-70H,9,11-16,18-21H2,1-8H3/t23-,24+,25+,26+,27+,28+,30+,31-,32-,33-,34+,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,46+,47-,48-,49-,51-,52+,53-,54-/m0/s1 |
| Smiles | CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2([C@H](C=C4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Panax Notoginseng (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Panax Pseudo (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Panax Pseudo-Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Panax Quinquefolius (Plant) Rel Props:Source_db:cmaup_ingredients