[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]oxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
PubChem CID: 102316527
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 323.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)CCC1CC(CCCC2CCCCC2)CC(CC2CCCCC2CC2CCCCC2)C1 |
| Np Classifier Class | Cinnamic acids and derivatives, Phenylethanoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@H][C@H]O)[C@@H]COC=O)/C=C/cccccc6)OC)))O))))))))))O[C@H][C@@H]6O))OCCcccccc6)O))OC)))))))))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 58.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OCC1CC(OC2OCCCC2OC2CCCCO2)CC(OCCC2CCCCC2)O1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1280.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]oxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -1.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C37H50O21 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OCC1CC(OC2OCCCC2OC2CCCCO2)CC(OCCc2ccccc2)O1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YZESEXGNLJTMTQ-UTHVASKGSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5945945945945946 |
| Logs | -2.18 |
| Rotatable Bond Count | 17.0 |
| Logd | -0.374 |
| Synonyms | scroside a |
| Esol Class | Soluble |
| Functional Groups | CO, CO[C@@H](C)OC, c/C=C/C(=O)OC, cO, cOC |
| Compound Name | [(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]oxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 830.284 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 830.284 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 830.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Esol | -2.799776648275867 |
| Inchi | InChI=1S/C37H50O21/c1-50-20-7-4-17(11-19(20)41)9-10-52-35-32(49)33(28(45)24(56-35)15-53-25(42)8-5-16-3-6-18(40)21(12-16)51-2)57-37-34(30(47)27(44)23(14-39)55-37)58-36-31(48)29(46)26(43)22(13-38)54-36/h3-8,11-12,22-24,26-41,43-49H,9-10,13-15H2,1-2H3/b8-5+/t22-,23-,24-,26-,27-,28-,29+,30+,31-,32-,33+,34-,35-,36+,37+/m1/s1 |
| Smiles | COC1=C(C=C(C=C1)CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC(=C(C=C3)O)OC)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Phenylethanoids (C6-C2), Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Neopicrorhiza Scrophulariiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Picrorhiza Kurroa (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Picrorhiza Kurrooa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Picrorhiza Scrophulariflora (Plant) Rel Props:Reference: