Sapinmusaponin R
PubChem CID: 70697842
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| Compound Synonyms | Sapinmusaponin R, CHEBI:66170, (3beta,13alpha,14beta,20S,21R,23S)-21-methoxy-21,23-epoxylanosta-7,24-dien-3-yl 6-deoxy-alpha-L-mannopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranoside, 21alpha-methoxy-3beta,21(R),23(S)-epoxytirucall-7,24-diene-3-O-alpha-L-rhamnopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranoside, Q27134699, 957471-80-6 |
|---|---|
| Topological Polar Surface Area | 256.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 66.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1760.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 25.0 |
| Iupac Name | (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[(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-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 2.9 |
| Molecular Formula | C49H80O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OCKYPFQQFWGAQA-GZIBETPZSA-N |
| Fcsp3 | 0.9183673469387756 |
| Logs | -4.155 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.836 |
| Compound Name | Sapinmusaponin R |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 940.54 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 940.54 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 941.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 25.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.757304400000005 |
| Inchi | InChI=1S/C49H80O17/c1-22(2)18-24-19-25(42(59-9)62-24)26-12-16-49(8)28-10-11-31-46(4,5)32(14-15-47(31,6)27(28)13-17-48(26,49)7)65-45-41(38(56)34(52)29(20-50)63-45)66-44-40(58)37(55)35(53)30(64-44)21-60-43-39(57)36(54)33(51)23(3)61-43/h10,18,23-27,29-45,50-58H,11-17,19-21H2,1-9H3/t23-,24+,25-,26+,27-,29+,30+,31-,32-,33-,34+,35+,36+,37-,38-,39+,40+,41+,42+,43+,44-,45-,47+,48-,49+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@@]5([C@H]6CC[C@]7([C@H](CC[C@@]7(C6=CC[C@H]5C4(C)C)C)[C@@H]8C[C@H](O[C@H]8OC)C=C(C)C)C)C)CO)O)O)O)O)O)O)O)O |
| Nring | 8.0 |
| 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