Orcinol gentiobioside
PubChem CID: 10411370
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Orcinol gentiobioside, 164991-86-0, (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-hydroxy-5-methylphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol, Orcinolgentiobioside, (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-hydroxy-5-methylphenoxy)oxan-2-yl]methoxy}oxane-3,4,5-triol, HY-N4123, AKOS037514762, DA-76452, MS-28118, CS-0032137 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 199.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCC2CCCC(CC3CCCCC3)C2)CC1 |
| Deep Smiles | OC[C@H]O[C@@H]OC[C@H]O[C@@H]OcccC)ccc6)O)))))))[C@@H][C@H][C@@H]6O))O))O)))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC(OC2CCCC(COC3CCCCO3)O2)CC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 566.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-hydroxy-5-methylphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -2.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C19H28O12 |
| Scaffold Graph Node Bond Level | c1ccc(OC2CCCC(COC3CCCCO3)O2)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XZPNBJLXZMBECP-SKYGPZSASA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6842105263157895 |
| Logs | -1.0 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.958 |
| Synonyms | anacardoside |
| Esol Class | Very soluble |
| Functional Groups | CO, CO[C@@H](C)OC, cO, cO[C@@H](C)OC |
| Compound Name | Orcinol gentiobioside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 448.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.158 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 448.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -0.8743360064516132 |
| Inchi | InChI=1S/C19H28O12/c1-7-2-8(21)4-9(3-7)29-19-17(27)15(25)13(23)11(31-19)6-28-18-16(26)14(24)12(22)10(5-20)30-18/h2-4,10-27H,5-6H2,1H3/t10-,11-,12-,13-,14+,15+,16-,17-,18-,19-/m1/s1 |
| Smiles | CC1=CC(=CC(=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
- 1. Outgoing r'ship
FOUND_INto/from Curculigo Orchioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Semecarpus Anacardium (Plant) Rel Props:Reference:ISBN:9788171360536