Rhododendrin
PubChem CID: 442538
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Rhododendrin, (-)-rhododendrin, Betuloside, Rhododendrin [MI], 497-78-9, Rhododendrin, (-)-, UNII-5I7QR8C454, 5I7QR8C454, CHEBI:8832, CHEMBL1086682, (1R)-3-(4-Hydroxyphenyl)-1-methylpropyl beta-D-glucopyranoside, beta-D-Glucopyranoside, (1R)-3-(4-hydroxyphenyl)-1-methylpropyl, beta-D-Glucopyranoside, 3-(4-hydroxyphenyl)-1-methylpropyl, (R)-, (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]oxyoxane-3,4,5-triol, C09965, (1R)-3-(4-HYDROXYPHENYL)-1-METHYLPROPYL .BETA.-D-GLUCOPYRANOSIDE, .BETA.-D-GLUCOPYRANOSIDE, (1R)-3-(4-HYDROXYPHENYL)-1-METHYLPROPYL, .BETA.-D-GLUCOPYRANOSIDE, 3-(4-HYDROXYPHENYL)-1-METHYLPROPYL, (R)-, (2R,3S,4S,5R,6R)-2-(Hydroxymethyl)-6-(((R)-4-(4-hydroxyphenyl)butan-2-yl)oxy)tetrahydro-2H-pyran-3,4,5-triol, (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R)-3-(4-hydroxyphenyl)-1-methyl-propoxy]tetrahydropyran-3,4,5-triol, AC1L9D1B, (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-((1R)-3-(4-hydroxyphenyl)-1-methyl-propoxy)tetrahydropyran-3,4,5-triol, DTXSID80964353, Q7321115, (2R)-4-(4-Hydroxyphenyl)-2-butanyl beta-D-glucopyranoside, (1R)-3-(4-Hydroxyphenyl)-1-methylpropyl I2-D-glucopyranoside |
|---|---|
| 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(CCCCC2CCCCC2)CC1 |
| Deep Smiles | OC[C@H]O[C@@H]O[C@@H]CCcccccc6))O)))))))C)))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Fatty acyls |
| Scaffold Graph Node Level | C1CCC(CCCOC2CCCCO2)CC1 |
| Classyfire Subclass | Fatty acyl glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 345.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]oxyoxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H24O7 |
| Scaffold Graph Node Bond Level | c1ccc(CCCOC2CCCCO2)cc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KLLYDTMVSVIJEH-YYMOATHLSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.625 |
| Logs | -1.301 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.443 |
| Synonyms | betuloside, rhododendrin |
| Esol Class | Very soluble |
| Functional Groups | CO, CO[C@H](C)OC, cO |
| Compound Name | Rhododendrin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 328.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 328.36 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.8870816782608701 |
| Inchi | InChI=1S/C16H24O7/c1-9(2-3-10-4-6-11(18)7-5-10)22-16-15(21)14(20)13(19)12(8-17)23-16/h4-7,9,12-21H,2-3,8H2,1H3/t9-,12-,13-,14+,15-,16-/m1/s1 |
| Smiles | C[C@H](CCC1=CC=C(C=C1)O)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 | True |
- 1. Outgoing r'ship
FOUND_INto/from Abies Spectabilis (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 2. Outgoing r'ship
FOUND_INto/from Betula Alnoides (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Betula Bhojpattra (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Betula Davurica (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Betula Ermanii (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Betula Exilis (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Betula Mandshurica (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Betula Maximowicziana (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Betula Papyrifera (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Betula Platyphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Betula Pubescens (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Betula Utilis (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Euphrasia Platyphylla (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Rhododendron Ponticum (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 15. Outgoing r'ship
FOUND_INto/from Taxus Baccata (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788171360536; ISBN:9788172363093 - 16. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Reference:ISBN:9788185042084