(7R,8S)-dihydrodehydrodiconiferyl alcohol 9-O-beta-D-glucopyranoside
PubChem CID: 44577121
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| Compound Synonyms | (7R,8S)-dihydrodehydrodiconiferyl alcohol 9-O-beta-D-glucopyranoside, CHEMBL466931 |
|---|---|
| Topological Polar Surface Area | 168.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 697.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.5 |
| Molecular Formula | C26H34O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VTKHRLZMWODHJA-KUCLMONLSA-N |
| Fcsp3 | 0.5384615384615384 |
| Logs | -2.835 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.726 |
| Compound Name | (7R,8S)-dihydrodehydrodiconiferyl alcohol 9-O-beta-D-glucopyranoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 522.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 522.21 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 522.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9684914000000022 |
| Inchi | InChI=1S/C26H34O11/c1-33-18-10-14(5-6-17(18)29)24-16(12-35-26-23(32)22(31)21(30)20(11-28)36-26)15-8-13(4-3-7-27)9-19(34-2)25(15)37-24/h5-6,8-10,16,20-24,26-32H,3-4,7,11-12H2,1-2H3/t16-,20+,21+,22-,23+,24+,26+/m0/s1 |
| Smiles | COC1=CC(=CC2=C1O[C@@H]([C@H]2CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C=C4)O)OC)CCCO |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acorus Tatarinowii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Chaenomeles Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Dracocephalum Ruyschiana (Plant) Rel Props:Source_db:cmaup_ingredients