Vanilloloside
PubChem CID: 44577222
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| Compound Synonyms | vanilloloside, 74950-96-2, UU9VCO3B28, Glucovanillyl alcohol, CHEBI:68967, Vanillyl alcohol 4-o-beta-D-glucopyranoside, beta-D-Glucopyranoside, 4-(hydroxymethyl)-2-methoxyphenyl, UNII-UU9VCO3B28, (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxane-3,4,5-triol, (2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-(4-(hydroxymethyl)-2-methoxy-phenoxy)tetrahydropyran-3,4,5-triol, 4-(Hydroxymethyl)-2-methoxyphenyl beta-D-glucopyranoside, Compound NP-002611, CHEMBL468568, SCHEMBL15345361, SIMPNXWTAVEOTO-RKQHYHRCSA-N, DTXSID401317658, BDBM50608223, AKOS040739948, NCGC00385285-01, 4-(beta-D-glucopyranosyloxy)-3-methoxybenzyl alcohol, Q27137319, VANILLYL ALCOHOL 4-O-.BETA.-D-GLUCOPYRANOSIDE, .BETA.-D-GLUCOPYRANOSIDE, 4-(HYDROXYMETHYL)-2-METHOXYPHENYL, 4-(HYDROXYMETHYL)-2-METHOXYPHENYL .BETA.-D-GLUCOPYRANOSIDE, NCGC00385285-01_C14H20O8_beta-D-Glucopyranoside, 4-(hydroxymethyl)-2-methoxyphenyl, (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-(hydroxymethyl)-2-methoxyphenoxy)tetrahydro-2H-pyran-3,4,5-triol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 129.0 |
| 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]Occcccc6OC))))CO)))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC(OC2CCCCO2)CC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 341.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | P35354 |
| Iupac Name | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxane-3,4,5-triol |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -1.9 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbohydrates and carbohydrate conjugates |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H20O8 |
| Scaffold Graph Node Bond Level | c1ccc(OC2CCCCO2)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SIMPNXWTAVEOTO-RKQHYHRCSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5714285714285714 |
| Logs | -0.83 |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Logd | -0.859 |
| Synonyms | 4-(Hydroxymethyl)-2-methoxyphenyl beta-D-glucopyranoside, 4-(Hydroxymethyl)-2-methoxyphenyl β-D-glucopyranoside, Vanillyl alcohol 4-O-beta-D-glucopyranoside, Vanillyl alcohol 4-O-β-D-glucopyranoside, vanilloloside |
| Esol Class | Very soluble |
| Functional Groups | CO, cOC, cO[C@@H](C)OC |
| Compound Name | Vanilloloside |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 316.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.116 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 316.3 |
| 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 | -0.45701538181818213 |
| Inchi | InChI=1S/C14H20O8/c1-20-9-4-7(5-15)2-3-8(9)21-14-13(19)12(18)11(17)10(6-16)22-14/h2-4,10-19H,5-6H2,1H3/t10-,11-,12+,13-,14-/m1/s1 |
| Smiles | COC1=C(C=CC(=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 |
- 1. Outgoing r'ship
FOUND_INto/from Acer Saccharum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Banisteriopsis Caapi (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Cremastra Appendiculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Dendrobium Moniliforme (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Epimedium Wushanense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Garcinia Purpurea (Plant) Rel Props:Source_db:npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Hymenocallis Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Nelumbo Nucifera (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/20118551 - 9. Outgoing r'ship
FOUND_INto/from Phellodendron Amurense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Phellodendron Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Phellodendron Chinese (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Pleione Bulbocodioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Pleione Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Prunus Persica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Scopolia Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all