Gentianose
PubChem CID: 117678
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Gentianose, 25954-44-3, UNII-I0ZQ61S45F, I0ZQ61S45F, EINECS 247-364-9, (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol, alpha-D-Glucopyranoside, beta-D-fructofuranosyl O-beta-D-glucopyranosyl-(1-->6)-, CHEBI:28782, beta-D-Glcp-(1->6)-alpha-D-Glcp-(1<->2)-beta-D-Fruf, beta-D-fructofuranosyl O-beta-D-glucopyranosyl-(1-6)-alpha-D-glucopyranoside, O-beta-D-Glucopyranosyl-(1.6)-beta-D-fructofuranosyl-alpha-D-glucopyranoside, beta-D-fructofuranosyl beta-D-glucopyranosyl-(1->6)-alpha-D-glucopyranoside, .ALPHA.-D-GLUCOPYRANOSIDE, .BETA.-D-FRUCTOFURANOSYL O-.BETA.-D-GLUCOPYRANOSYL-(1->6)-, O-ss-D-glucopyranosyl-(1?6)-ss-D-fructofuranosyl-a-D-glucopyranoside, (2R,3R,4S,5S,6R)-2-(((2R,3S,4S,5R,6R)-6-((2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl)oxy-3,4,5-trihydroxyoxan-2-yl)methoxy)-6-(hydroxymethyl)oxane-3,4,5-triol, MFCD00064907, starbld0009596, DTXSID401318513, HY-N8305, AKOS040759333, OG08097, AC-34467, MS-29363, CS-0142902, C08239, G12171, Q3100866, beta-D-GLCP-(1->6)-alpha-D-GLCP-(12)-beta-D-fruf, b-D-Glucopyranosyl-(1->6)-a-D-glucopyranosyl-(1->2)-b-D-fructofuranoside, ALPHA-D-GLUCOPYRANOSIDE, BETA-D-FRUCTOFURANOSYL O-BETA-D-GLUCOPYRANOSYL-(1->6)-, b-D-Fructofuranosyl O-b-D-glucopyranosyl-(1->6)-a-D-glucopyranoside, 9CI, 8CI, (2R,3R,4S,5S,6R)-2-((2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yloxy)-6-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)methyl)tetrahydro-2H-pyran-3,4,5-triol, (2R,3R,4S,5S,6R)-2-{[(2R,3S,4S,5R,6R)-6-{[(2S,3S,4S,5R)-3,4-DIHYDROXY-2,5-BIS(HYDROXYMETHYL)OXOLAN-2-YL]OXY}-3,4,5-TRIHYDROXYOXAN-2-YL]METHOXY}-6-(HYDROXYMETHYL)OXANE-3,4,5-TRIOL, ?-D-Glc-(1->6)-?-D-Glc-(1<->2)-?-D-Fru, ?-D-Fructofuranosyl 6-O-?-D-glucopyranosyl-?-D-glucopyranoside, 247-364-9 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 269.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCC2CCCC(CC3CCCC3)C2)CC1 |
| Np Classifier Class | Disaccharides, Polysaccharides |
| Deep Smiles | OC[C@H]O[C@@][C@H][C@@H]5O))O))CO))O[C@H]O[C@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC(OCC2CCCC(OC3CCCO3)O2)OC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 655.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Class | Organooxygen compounds |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -5.8 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbohydrates and carbohydrate conjugates |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H32O16 |
| Scaffold Graph Node Bond Level | C1CCC(OCC2CCCC(OC3CCCO3)O2)OC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MUPFEKGTMRGPLJ-WSCXOGSTSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -0.165 |
| Rotatable Bond Count | 8.0 |
| State | Solid |
| Logd | -3.29 |
| Synonyms | beta-D-Fructofuranosyl O-beta-D-glucopyranosyl-(1-6)-alpha-D-glucopyranoside, beta-D-GLCP-(1->6)-alpha-D-GLCP-(12)-beta-D-fruf, b-D-Fructofuranosyl O-b-D-glucopyranosyl-(1-6)-a-D-glucopyranoside, b-D-GLCP-(1->6)-a-D-GLCP-(12)-b-D-fruf, beta-D-Fructofuranosyl O-beta-D-glucopyranosyl-(1→6)-alpha-D-glucopyranoside, Β-D-fructofuranosyl O-β-D-glucopyranosyl-(1→6)-α-D-glucopyranoside, Gentianose, gentianose |
| Esol Class | Highly soluble |
| Functional Groups | CO, CO[C@@H](C)OC, C[C@](C)(OC)O[C@H](C)OC |
| Compound Name | Gentianose |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 504.169 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 504.169 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 504.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | False |
| Esol | 1.2459843999999993 |
| Inchi | InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15+,16-,17-,18+/m1/s1 |
| Smiles | C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O)O)O)O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Carbohydrates |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Oligosaccharides |
| Np Classifier Superclass | Saccharides |
- 1. Outgoing r'ship
FOUND_INto/from Gentiana Algida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Gentiana Kurroo (Plant) Rel Props:Reference:ISBN:9780387706375 - 3. Outgoing r'ship
FOUND_INto/from Gentiana Lutea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Gentiana Rigescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Gentiana Scabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Jaeschkea Gentianoides (Plant) Rel Props:Reference:ISBN:9788172360481 - 7. Outgoing r'ship
FOUND_INto/from Jaeschkea Oligosperma (Plant) Rel Props:Reference:ISBN:9770972795006