Tremuloidin
PubChem CID: 3083619
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| Compound Synonyms | Tremuloidin, 529-66-8, 2'-benzoylsalicin, tremuldin, UNII-F2UU914Q2B, F2UU914Q2B, 2'-O-benzoylsalicin, [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(hydroxymethyl)phenoxy]oxan-3-yl] benzoate, SALICIN 2-BENZOATE, beta-D-Glucopyranoside, 2-(hydroxymethyl)phenyl, 2-benzoate, CHEBI:155892, 2-(hydroxymethyl)phenyl 2-O-benzoyl-beta-D-glucopyranoside, .BETA.-D-GLUCOPYRANOSIDE, 2-(HYDROXYMETHYL)PHENYL, 2-BENZOATE, CHEMBL516994, SCHEMBL1055081, DTXSID00967366, HY-W718146, MT65927, CS-0823206, 2-(Hydroxymethyl)phenyl 2-O-benzoylhexopyranoside, Q27277555, (2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-(hydroxymethyl)phenoxy)tetrahydro-2H-pyran-3-yl benzoate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 126.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1CCCCC1CC1CCCCC1)C1CCCCC1 |
| Np Classifier Class | Simple phenolic acids |
| Deep Smiles | OC[C@H]O[C@@H]Occcccc6CO)))))))))[C@@H][C@H][C@@H]6O))O))OC=O)cccccc6 |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC(OC1CCCOC1OC1CCCCC1)C1CCCCC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 495.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(hydroxymethyl)phenoxy]oxan-3-yl] benzoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H22O8 |
| Scaffold Graph Node Bond Level | O=C(OC1CCCOC1Oc1ccccc1)c1ccccc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FWPNCAYVELBDRB-BFMVXSJESA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.35 |
| Logs | -2.76 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.613 |
| Synonyms | tremuloidin |
| Esol Class | Soluble |
| Functional Groups | CO, cC(=O)OC, cO[C@@H](C)OC |
| Compound Name | Tremuloidin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 390.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.131 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 390.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.7518484571428576 |
| Inchi | InChI=1S/C20H22O8/c21-10-13-8-4-5-9-14(13)26-20-18(17(24)16(23)15(11-22)27-20)28-19(25)12-6-2-1-3-7-12/h1-9,15-18,20-24H,10-11H2/t15-,16-,17+,18-,20-/m1/s1 |
| Smiles | C1=CC=C(C=C1)C(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC=CC=C3CO)CO)O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Homalium Cochinchinensis (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Populus Davidiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Salix Babylonica (Plant) Rel Props:Reference:ISBN:9780387706375 - 4. Outgoing r'ship
FOUND_INto/from Salix Fragilis (Plant) Rel Props:Reference:ISBN:9780387706375