(-)-Specioside
PubChem CID: 44566579
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| Compound Synonyms | (-)-specioside, CHEMBL516849, (1S,2S,4S,5S,6S,10S)-2-(Hydroxymethyl)-10-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-3,9-dioxatricyclo(4.4.0.0,)dec-7-en-5-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoic acid, (1S,2S,4S,5S,6S,10S)-2-(Hydroxymethyl)-10-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0,]dec-7-en-5-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoic acid, (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(((1S,2R,4S,5S,6R,10S)-2-(hydroxymethyl)-5-((E)-2-(4-hydroxyphenyl)ethenoxy)-3,9-dioxatricyclo(4.4.0.02,4)dec-7-en-10-yl)oxy)oxane-3,4,5-triol, (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(1S,2R,4S,5S,6R,10S)-2-(hydroxymethyl)-5-[(E)-2-(4-hydroxyphenyl)ethenoxy]-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]oxane-3,4,5-triol, (2S,3R,4S,5S,6R)-2-(((1aR,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-6-((E)-2-(4-hydroxyphenyl)ethenoxy)-2,5a,6,6a-tetrahydro-1bH-oxireno(5,6)cyclopenta(1,3-c)pyran-2-yl)oxy)-6-(hydroxymethyl)oxane-3,4,5-triol, (2S,3R,4S,5S,6R)-2-[[(1aR,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-6-[(E)-2-(4-hydroxyphenyl)ethenoxy]-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol, BDBM50250503 |
|---|---|
| Topological Polar Surface Area | 171.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 768.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Uniprot Id | n.a., P47989 |
| Iupac Name | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(1S,2R,4S,5S,6R,10S)-2-(hydroxymethyl)-5-[(E)-2-(4-hydroxyphenyl)ethenoxy]-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Target Id | NPT967 |
| Xlogp | -0.8 |
| Molecular Formula | C23H28O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AWKRVVGAVDYMNU-XKVKTCGNSA-N |
| Fcsp3 | 0.5652173913043478 |
| Logs | -2.442 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.244 |
| Compound Name | (-)-Specioside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 480.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 480.163 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 480.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.9834774352941182 |
| Inchi | InChI=1S/C23H28O11/c24-9-14-16(27)17(28)18(29)22(32-14)33-21-15-13(6-8-31-21)19(20-23(15,10-25)34-20)30-7-5-11-1-3-12(26)4-2-11/h1-8,13-22,24-29H,9-10H2/b7-5+/t13-,14-,15-,16-,17+,18-,19+,20+,21+,22+,23+/m1/s1 |
| Smiles | C1=CO[C@H]([C@H]2[C@@H]1[C@@H]([C@H]3[C@]2(O3)CO)O/C=C/C4=CC=C(C=C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stereospermum Personatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all