Aspafilioside C
PubChem CID: 148363
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| Compound Synonyms | Aspafilioside C, 131123-74-5, 2-[4-[16-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol, 5beta-Furost-3beta,22,26-triol-3-O-beta-D-xylopyranosyl-(1-4)-(alpha-L-arabinopyranosyl (1-6))-beta-D-glucopyranoside-26-O-beta-D-glucopyranoside, 5 beta-furost-3 beta,22,26-triol-3-O-beta-D-xylopyranosyl-(1-4)-(alpha-L-arabinopyranosyl (1-6))-beta-D-glucopyranoside-26-O-beta-D-glucopyranoside, beta-D-Glucopyranoside, (3beta,5beta,22alpha,25S)-26-(beta-D-glucopyranosyloxy)-22-hydroxyfurostan-3-yl O-alpha-L-arabinopyranosyl-(1-6)-O-(beta-D-xylopyranosyl-(1-4))-, 2-(4-(16-(3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxy-6-((3,4,5-trihydroxyoxan-2-yl)oxymethyl)oxan-2-yl)oxy-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icosan-6-yl)-2-methylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol, DTXSID20927083, 22-Hydroxy-3-{[pentopyranosyl-(1->4)-[pentopyranosyl-(1->6)]hexopyranosyl]oxy}furostan-27-yl hexopyranoside, beta-D-Glucopyranoside, (3beta,5 beta,22alpha,25S)-26-(beta-D-glucopyranosyloxy)-22-hydroxyfurostan-3-yl O-alpha-L-arabinopyranosyl-(1-6)-O-(beta-D-xylopyranosyl-(1-4))- |
|---|---|
| Topological Polar Surface Area | 346.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 71.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1770.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[4-[16-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -1.3 |
| Molecular Formula | C49H82O22 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GNLNTGLCBAHLPE-UHFFFAOYSA-N |
| Fcsp3 | 1.0 |
| Logs | -1.009 |
| Rotatable Bond Count | 14.0 |
| Logd | 0.282 |
| Compound Name | Aspafilioside C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1022.53 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1022.53 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 1023.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 30.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.440672600000005 |
| Inchi | InChI=1S/C49H82O22/c1-20(16-63-44-40(60)36(56)35(55)30(15-50)68-44)7-12-49(62)21(2)32-29(71-49)14-26-24-6-5-22-13-23(8-10-47(22,3)25(24)9-11-48(26,32)4)67-46-41(61)37(57)42(70-45-39(59)34(54)28(52)18-65-45)31(69-46)19-66-43-38(58)33(53)27(51)17-64-43/h20-46,50-62H,5-19H2,1-4H3 |
| Smiles | CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)O)OC8C(C(C(CO8)O)O)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asparagus Cochinchinensis (Plant) Rel Props:Source_db:cmaup_ingredients