Osthenol-7-O-beta-D-gentiobioside
PubChem CID: 46173917
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| Compound Synonyms | Osthenol-7-O-beta-D-gentiobioside, 8-(3-methylbut-2-enyl)-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)oxan-2-yl)oxychromen-2-one, 8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-2-one, CHEBI:81118, C17476, Q27155074 |
|---|---|
| Topological Polar Surface Area | 205.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 891.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-2-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.5 |
| Molecular Formula | C26H34O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LCNBLLDTRINYAW-NXEOTYAVSA-N |
| Fcsp3 | 0.5769230769230769 |
| Logs | -4.428 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.759 |
| Compound Name | Osthenol-7-O-beta-D-gentiobioside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 554.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 554.2 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 554.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5791225897435914 |
| Inchi | InChI=1S/C26H34O13/c1-11(2)3-6-13-14(7-4-12-5-8-17(28)39-24(12)13)36-26-23(34)21(32)19(30)16(38-26)10-35-25-22(33)20(31)18(29)15(9-27)37-25/h3-5,7-8,15-16,18-23,25-27,29-34H,6,9-10H2,1-2H3/t15-,16-,18-,19-,20+,21+,22-,23-,25-,26-/m1/s1 |
| Smiles | CC(=CCC1=C(C=CC2=C1OC(=O)C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glehnia Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all