Parishin B
PubChem CID: 44715528
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| Compound Synonyms | Parishin B, 174972-79-3, 3-hydroxy-5-oxo-5-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]-3-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]pentanoic acid, [2-(Carboxymethyl)-2-hydroxy-1,4-dioxo-1,4-butanediyl]bis(oxymethylene-4,1-phenylene) bis-beta-D-glucopyranoside, [2-(Carboxymethyl)-2-hydroxy-1,4-dioxo-1,4-butanediyl]bis(oxymethylene-4,1-phenylene) bis-beta-D-glu, ParishinB, 3-hydroxy-5-oxo-5-((4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)methoxy)-3-((4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)methoxycarbonyl)pentanoic acid, Dehydroizoleucomizinate, Parishin B (Standard), CHEBI:81108, HY-N2124R, HMS3887K03, HY-N2124, s9418, AKOS030530167, CCG-270415, AC-34023, DA-76600, MS-31261, 1ST000284, CS-0018675, C17465, Q27155063, 23554-79-2 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 309.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC(C)CCC1CCC(CC2CCCCC2)CC1)CCC1CCC(CC2CCCCC2)CC1 |
| Deep Smiles | OC[C@H]O[C@@H]Occcccc6))COC=O)CCC=O)OCcccccc6))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))))))CC=O)O)))O)))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 51.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC(CCC(O)OCC1CCC(OC2CCCCO2)CC1)OCC1CCC(OC2CCCCO2)CC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1130.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 3-hydroxy-5-oxo-5-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]-3-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]pentanoic acid |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -2.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H40O19 |
| Scaffold Graph Node Bond Level | O=C(CCC(=O)OCc1ccc(OC2CCCCO2)cc1)OCc1ccc(OC2CCCCO2)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UNLDMOJTKKEMOG-IWOWLDPGSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.53125 |
| Rotatable Bond Count | 17.0 |
| Synonyms | parishin b |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)O, CO, COC(C)=O, cO[C@@H](C)OC |
| Compound Name | Parishin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 728.216 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 728.216 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 728.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -1.7150662470588274 |
| Inchi | InChI=1S/C32H40O19/c33-11-19-23(38)25(40)27(42)29(50-19)48-17-5-1-15(2-6-17)13-46-22(37)10-32(45,9-21(35)36)31(44)47-14-16-3-7-18(8-4-16)49-30-28(43)26(41)24(39)20(12-34)51-30/h1-8,19-20,23-30,33-34,38-43,45H,9-14H2,(H,35,36)/t19-,20-,23-,24-,25+,26+,27-,28-,29-,30-,32?/m1/s1 |
| Smiles | C1=CC(=CC=C1COC(=O)CC(CC(=O)O)(C(=O)OCC2=CC=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Absinthium (Plant) Rel Props:Reference:ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Gastrodia Elata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all