Sapinmusaponin Q
PubChem CID: 70697764
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| Compound Synonyms | Sapinmusaponin Q, CHEBI:66169, (3beta,13alpha,14beta,20S,21R,23S)-21-methoxy-21,23-epoxylanosta-7,24-dien-3-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside, 21alpha-methoxy-3beta,21(R),23(S)-epoxytirucall-7,24-diene-3-O-beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranoside, (2S,3R,4S,5S,6R)-2-((2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(((3S,5R,9R,10R,13S,14S,17R)-17-((2R,3S,5S)-2-methoxy-5-(2-methylprop-1-enyl)oxolan-3-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-3-yl)oxy)oxan-3-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol, (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,9R,10R,13S,14S,17R)-17-[(2R,3S,5S)-2-methoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol, Q27134697, 957471-79-3 |
|---|---|
| Topological Polar Surface Area | 197.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1470.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 20.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,9R,10R,13S,14S,17R)-17-[(2R,3S,5S)-2-methoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Molecular Formula | C43H70O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SPDAIFHPZCHBGZ-FZFQDVCZSA-N |
| Fcsp3 | 0.9069767441860463 |
| Logs | -4.381 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.097 |
| Compound Name | Sapinmusaponin Q |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 794.482 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 794.482 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 795.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.022724000000004 |
| Inchi | InChI=1S/C43H70O13/c1-21(2)17-22-18-23(37(51-8)52-22)24-11-15-43(7)26-9-10-29-40(3,4)30(13-14-41(29,5)25(26)12-16-42(24,43)6)55-39-36(34(49)32(47)28(20-45)54-39)56-38-35(50)33(48)31(46)27(19-44)53-38/h9,17,22-25,27-39,44-50H,10-16,18-20H2,1-8H3/t22-,23+,24-,25+,27-,28-,29+,30+,31-,32-,33+,34+,35-,36-,37-,38+,39+,41-,42+,43-/m1/s1 |
| Smiles | CC(=C[C@@H]1C[C@H]([C@@H](O1)OC)[C@H]2CC[C@]3([C@]2(CC[C@H]4C3=CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)C)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arisaema Erubescens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Sapindus Mukorossi (Plant) Rel Props:Source_db:cmaup_ingredients