Salicin
PubChem CID: 439503
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| Compound Synonyms | salicin, 138-52-3, Salicoside, D-(-)-Salicin, D(-)-Salicin, Salicyl alcohol glucoside, D-Salicin, Salicine, (2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-(2-(hydroxymethyl)phenoxy)tetrahydro-2H-pyran-3,4,5-triol, 2-(Hydroxymethyl)phenyl-beta-d-glucopyranoside, 2-(Hydroxymethyl)phenyl beta-D-glucopyranoside, Saligenin beta-D-glucopyranoside, Salicinum, beta-D-Glucopyranoside, 2-(hydroxymethyl)phenyl, Saligenin-beta-D-glucopyranoside, alpha-Hydroxy-o-tolyl beta-D-glucopyranoside, C13H18O7, MFCD00006590, o-(Hydroxymethyl)phenyl beta-D-glucopyranoside, (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-(hydroxymethyl)phenoxy]oxane-3,4,5-triol, Benzyl alcohol, o-hydroxy-, o-glucoside, CHEBI:17814, AI3-19099, NSC-5751, SALICIN [MI], SALICINUM [HPUS], 4649620TBZ, D-SALICIN [USP-RS], SPECTRUM1502255, B-D-Glucopyranoside, 2-(hydroxymethyl)phenyl, DTXSID10883326, D-()-Salicin, SDCCGMLS-0066698.P001, NCGC00142605-01, SALICYL ALCOHOL GLUCOSIDE [WHO-DD], NSC 5751, 2(hydroxymethyl)phenyl-beta-D-glucopyranoside, 2-(Hydroxymethyl)-phenyl-beta-D-glucopyranoside, 2-(Hydroxymethyl)phenyl-.beta.-d-glucopyranoside, 2-(hydroxymethyl)phenyl-O-beta-D-glucopyranoside, D-SALICIN (USP-RS), (2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-(2-(hydroxymethyl)-phenoxy)tetrahydro-2H-pyran-3,4,5-triol, SMR000112301, Salicin [USP], SR-05000001594, Salicin (6CI,8CI), EINECS 205-331-6, delta-Salicin, UNII-4649620TBZ, 2-(Hydroxymethyl)phenyl hexopyranoside, (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-(hydroxymethyl)phenoxy)oxane-3,4,5-triol, SA0, Salicin (Standard), Spectrum_001230, SALICIN [INCI], 2-(Hydroxymethyl)phenyl b-D-glucopyranoside, Spectrum2_000756, Spectrum3_000948, Spectrum4_001058, Spectrum5_000971, D-()-Salicin, Salicoside, bmse000315, SCHEMBL24936, KBioGR_001356, KBioSS_001710, Saligenin-b-D-glucopyranoside, MLS000563050, MLS001306490, DivK1c_000030, S0625_SIGMA, SPBio_000772, CHEMBL462997, MEGxp0_000685, Salicin (Salicoside, Salicine), ACon1_000373, GTPL12454, HMS500B12, HY-N0149R, KBio1_000030, KBio2_001710, KBio2_004278, KBio2_006846, KBio3_002016, NINDS_000030, DTXCID901022864, GLXC-13826, HMS1921P08, HMS2092F14, HMS2268J11, HMS3884B15, Pharmakon1600-01502255, HY-N0149, Saligenin beta-delta-glucopyranoside, Saligenin-beta-delta-glucopyranoside, D-(-)-Salicin, analytical standard, CCG-40332, NSC758201, s2351, ZINC03847505, AKOS004907439, AC-8042, CS-8027, D-(-)-Salicin, >=99% (GC), MS01266, NSC-758201, IDI1_000030, NCGC00142605-02, NCGC00142605-04, (2S,4S,5S,3R,6R)-6-(hydroxymethyl)-2-[2-(hydroxymethyl)phenoxy]-2H-3,4,5,6-tet rahydropyran-3,4,5-triol, 1ST40324, SBI-0051746.P002, NS00015239, S0003, SW219123-1, C01451, AB00052296_07, Q419173, SR-05000001594-1, SR-05000001594-2, BRD-K64614248-001-02-4, BRD-K64614248-001-06-5, BRD-K64614248-001-11-5, BRD-K64614248-001-12-3, EAD32BE1-198E-432C-9F44-DC0DC9A3305B, Salicin, European Pharmacopoeia (EP) Reference Standard, D-Salicin, United States Pharmacopeia (USP) Reference Standard, 2-(Hydroxymethyl)phenyl-beta-D-glucopyranoside, Salicoside, Salicyl alcohol glucoside, Saligenin beta-D-glucoside |
|---|---|
| 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 |
| Np Classifier Class | Simple phenolic acids |
| Deep Smiles | OC[C@H]O[C@@H]Occcccc6CO)))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Salicin is an alcoholic β, -glycoside that contains D-glucose. Salicin is an anti-inflammatory agent that is produced from willow bark. Salicin is closely related in chemical make-up to aspirin and has a very similar action in the human body. When consumed by humans, Salicin is metabolized into salicylic acid. [HMDB] |
| Scaffold Graph Node Level | C1CCC(OC2CCCCO2)CC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 300.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | P35354, Q9NUW8, Q9UNA4, Q9Y6L6, Q9NPD5, O95342, n.a., Q9NYV7, P0DTD1 |
| Iupac Name | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-(hydroxymethyl)phenoxy]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Target Id | NPT50 |
| Xlogp | -1.2 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbohydrates and carbohydrate conjugates |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H18O7 |
| Scaffold Graph Node Bond Level | c1ccc(OC2CCCCO2)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NGFMICBWJRZIBI-UJPOAAIJSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5384615384615384 |
| Logs | -0.668 |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Logd | -0.539 |
| Synonyms | 2-(Hydroxymethyl)phenyl hexopyranoside, 2-(Hydroxymethyl)phenyl-b-D-glucopyranoside, 2-(Hydroxymethyl)phenyl-beta-D-glucopyranoside, 2-(Hydroxymethyl)phenyl-O-b-D-glucopyranoside, 2-(Hydroxymethyl)phenyl-O-beta-D-glucopyranoside, 2-(Hydroxymethyl)phenyl-O-β-D-glucopyranoside, 2-(Hydroxymethyl)phenyl-β-D-glucopyranoside, 2(Hydroxymethyl)phenyl-b-D-glucopyranoside, 2(Hydroxymethyl)phenyl-beta-D-glucopyranoside, 2(Hydroxymethyl)phenyl-β-D-glucopyranoside, D-(-)-Salicin, D-Salicin, delta-Salicin, O-(Hydroxymethyl)phenyl b-D-glucopyranoside, O-(Hydroxymethyl)phenyl beta-D-glucopyranoside, O-(Hydroxymethyl)phenyl β-D-glucopyranoside, Salicin, Salicine, Salicoside, Salicyl alcohol glucoside, Saligenin b-D-glucopyranoside, Saligenin beta-D-glucopyranoside, Saligenin beta-delta-glucopyranoside, Saligenin β-D-glucopyranoside, Saligenin-b-D-glucopyranoside, Saligenin-beta-D-glucopyranoside, Saligenin-beta-delta-glucopyranoside, salicin, salicine |
| Esol Class | Very soluble |
| Functional Groups | CO, cO[C@@H](C)OC |
| Compound Name | Salicin |
| Kingdom | Organic compounds |
| 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 | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -0.8043359999999998 |
| Inchi | InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1 |
| Smiles | C1=CC=C(C(=C1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Phenolic glycosides |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Ajania Fruticulosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Annona Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Astragalus Curvicarpus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Eucalyptus Radiata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Ilex Taubertiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Imperata Cylindrica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Populus Alba (Plant) Rel Props:Reference:ISBN:9788172361266 - 8. Outgoing r'ship
FOUND_INto/from Populus Davidiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Populus Deltoides (Plant) Rel Props:Reference:ISBN:9788172362461 - 10. Outgoing r'ship
FOUND_INto/from Populus Nigra (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 11. Outgoing r'ship
FOUND_INto/from Salix Alba (Plant) Rel Props:Reference:ISBN:9788190595216 - 12. Outgoing r'ship
FOUND_INto/from Salix Babylonica (Plant) Rel Props:Reference:ISBN:9788185042114 - 13. Outgoing r'ship
FOUND_INto/from Salix Caprea (Plant) Rel Props:Reference:ISBN:9788172361266 - 14. Outgoing r'ship
FOUND_INto/from Salix Daphnoides (Plant) Rel Props:Reference:ISBN:9788172361266 - 15. Outgoing r'ship
FOUND_INto/from Salix Fragilis (Plant) Rel Props:Reference:ISBN:9780387706375 - 16. Outgoing r'ship
FOUND_INto/from Salix Tetrasperma (Plant) Rel Props:Reference:ISBN:9788185042114 - 17. Outgoing r'ship
FOUND_INto/from Sonchus Oleraceus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Viburnum Prunifolium (Plant) Rel Props:Reference:ISBN:9780387706375