Orcinol glucoside
PubChem CID: 12315192
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| Compound Synonyms | Orcinol glucoside, Sakakin, 21082-33-7, ORCINOLGLUCOSIDE, beta-D-Glucopyranoside, 3-hydroxy-5-methylphenyl, (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(3-hydroxy-5-methylphenoxy)oxane-3,4,5-triol, Orcinol glucoside (Standard), SCHEMBL2997824, CHEMBL2425246, orcinol-O-beta-d-glucopyranoside, HY-N0008R, CHEBI:182737, HY-N0008, MFCD06794970, AKOS037514763, Sakakin, >=95% (LC/MS-ELSD), NCGC00384645-01, CS-0007089, NCGC00384645-01_C13H18O7_3-Hydroxy-5-methylphenyl beta-D-glucopyranoside, (2S,3R,4S,5S,6R)-2-(3-HYDROXY-5-METHYLPHENOXY)-6-(HYDROXYMETHYL)OXANE-3,4,5-TRIOL |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 120.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCCC2)CC1 |
| Deep Smiles | OC[C@H]O[C@@H]OcccC)ccc6)O)))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC(OC2CCCCO2)CC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 313.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(3-hydroxy-5-methylphenoxy)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -0.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H18O7 |
| Scaffold Graph Node Bond Level | c1ccc(OC2CCCCO2)cc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YTXIGTCAQNODGD-UJPOAAIJSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5384615384615384 |
| Logs | -0.641 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.034 |
| Synonyms | sakakin |
| Esol Class | Very soluble |
| Functional Groups | CO, cO, cO[C@@H](C)OC |
| Compound Name | Orcinol glucoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 286.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 286.28 |
| 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 | -1.3491360000000001 |
| Inchi | InChI=1S/C13H18O7/c1-6-2-7(15)4-8(3-6)19-13-12(18)11(17)10(16)9(5-14)20-13/h2-4,9-18H,5H2,1H3/t9-,10-,11+,12-,13-/m1/s1 |
| Smiles | CC1=CC(=CC(=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
- 1. Outgoing r'ship
FOUND_INto/from Cleyera Japonica (Plant) Rel Props:Reference:ISBN:9788185042053 - 2. Outgoing r'ship
FOUND_INto/from Curculigo Orchioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Molineria Capitulata (Plant) Rel Props:Source_db:npass_chem_all