Filiasparoside A
PubChem CID: 23627127
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| Compound Synonyms | FILIASPAROSIDE A, 4'-o-Xylosylfiliasparoside B, UNII-08OF14PBWC, 08OF14PBWC, 948048-13-3, Spirostan-12-one, 3-((o-alpha-L-arabinopyranosyl-(1->6)-O-(beta-D-xylopyranosyl-(1->4))-beta-D-glucopyranosyl)oxy)-, (3beta,5alpha,25R)-, SPIROSTAN-12-ONE, 3-((O-.ALPHA.-L-ARABINOPYRANOSYL-(1->6)-O-(.BETA.-D-XYLOPYRANOSYL-(1->4))-.BETA.-D-GLUCOPYRANOSYL)OXY)-, (3.BETA.,5.ALPHA.,25R)-, (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-16-((2R,3R,4R,5S,6R)-3,4-dihydroxy-5-((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxy-6-(((2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl)oxymethyl)oxan-2-yl)oxy-5',7,9,13-tetramethylspiro(5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icosane-6,2'-oxane)-10-one, (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-16-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one, CHEMBL251654, Q27236414 |
|---|---|
| Topological Polar Surface Area | 253.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 60.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1560.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 25.0 |
| Iupac Name | (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-16-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.4 |
| Molecular Formula | C43H68O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OUCDJSWSAODKNK-GDFVMKDDSA-N |
| Fcsp3 | 0.9767441860465116 |
| Logs | -3.492 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.23 |
| Compound Name | Filiasparoside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 856.446 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 856.446 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 857.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 25.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.458300000000005 |
| Inchi | InChI=1S/C43H68O17/c1-18-7-10-43(56-14-18)19(2)30-27(60-43)12-24-22-6-5-20-11-21(8-9-41(20,3)23(22)13-29(46)42(24,30)4)57-40-36(52)33(49)37(59-39-35(51)32(48)26(45)16-54-39)28(58-40)17-55-38-34(50)31(47)25(44)15-53-38/h18-28,30-40,44-45,47-52H,5-17H2,1-4H3/t18-,19+,20+,21+,22-,23+,24+,25+,26-,27+,28-,30+,31+,32+,33-,34-,35-,36-,37-,38+,39+,40-,41+,42-,43-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C(=O)C[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O)C)C)C)OC1 |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asparagus Filicinus (Plant) Rel Props:Source_db:cmaup_ingredients