Curculigoside
PubChem CID: 158845
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| Compound Synonyms | Curculigoside, 85643-19-2, curculigoside A, A6S7X76UM5, [5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,6-dimethoxybenzoate, beta-D-Glucopyranoside, 2-(((2,6-dimethoxybenzoyl)oxy)methyl)-4-hydroxyphenyl, beta-D-Glucopyranoside, 2-[[(2,6-dimethoxybenzoyl)oxy]methyl]-4-hydroxyphenyl, Curculigoside,(S), MFCD00800689, Curculigoside (Standard), UNII-A6S7X76UM5, CHEMBL258048, HY-N0705R, DTXSID30234896, HMS3886E06, HY-N0705, s5457, AKOS015897151, trihydroxy-6-(hydroxymethyl)tetrahydro, CCG-269418, MC09479, AC-33958, AS-56484, DA-62538, C3504, CS-0009721, -2H-pyran-2-yloxy)benzyl 2,6-dimethoxybenzoate, Q5194662, 5-hydroxy-2-((2S,3R,4S,5S,6R)-3,4,5-, 2-(((2,6-DIMETHOXYBENZOYL)OXY)METHYL)-4-HYDROXYPHENYL .BETA.-D-GLUCOPYRANOSIDE, 2-[[(2,6-Dimethoxybenzoyl)oxy]methyl]-4-hydroxyphenyl b-D-glucopyranoside, Curculigoside A, (5-Hydroxy-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 2,6-dimethoxybenzoate, [5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl2,6-dimethoxybenzoate, Curculigoside 1, Curculigoside A, Curculigoside I, ss-D-Glucopyranoside, 2-[[(2,6-dimethoxybenzoyl)oxy]methyl]-4-hydroxyphenyl |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 164.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1CC1CCCCC1)C1CCCCC1 |
| Np Classifier Class | Simple phenolic acids |
| Deep Smiles | OC[C@H]O[C@@H]Occcccc6COC=O)ccOC))cccc6OC)))))))))))))O))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC(OCC1CCCCC1OC1CCCCO1)C1CCCCC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 607.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,6-dimethoxybenzoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 0.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H26O11 |
| Scaffold Graph Node Bond Level | O=C(OCc1ccccc1OC1CCCCO1)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SJJRKHVKAXVFJQ-QKYBYQKWSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4090909090909091 |
| Logs | -2.007 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.386 |
| Synonyms | curculigoside |
| Esol Class | Soluble |
| Functional Groups | CO, cC(=O)OC, cO, cOC, cO[C@@H](C)OC |
| Compound Name | Curculigoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 466.148 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 466.148 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 466.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.848012709090909 |
| Inchi | InChI=1S/C22H26O11/c1-29-14-4-3-5-15(30-2)17(14)21(28)31-10-11-8-12(24)6-7-13(11)32-22-20(27)19(26)18(25)16(9-23)33-22/h3-8,16,18-20,22-27H,9-10H2,1-2H3/t16-,18-,19+,20-,22-/m1/s1 |
| Smiles | COC1=C(C(=CC=C1)OC)C(=O)OCC2=C(C=CC(=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Curculigo Orchioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all