[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(E)-3-phenylprop-2-enoyl]oxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-phenylprop-2-enoate
PubChem CID: 102419575
Connections displayed (default: 10).
Loading graph...
| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 202.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)CC1CCC(CC(C)CCC2CCCCC2)C(CCC2CCCCC2)C1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | OC[C@H]O[C@@H]OC[C@H]O[C@@H]OC=O)/C=C/cccccc6))))))))))[C@@H][C@H][C@@H]6OC=O)/C=C/cccccc6)))))))))))O))O)))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 43.0 |
| Classyfire Class | Cinnamic acids and derivatives |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OC1CCC(OC(O)CCC2CCCCC2)C(COC2CCCCO2)O1 |
| Classyfire Subclass | Cinnamic acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 944.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(E)-3-phenylprop-2-enoyl]oxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-phenylprop-2-enoate |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H34O13 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OC1CCC(OC(=O)C=Cc2ccccc2)C(COC2CCCCO2)O1 |
| Inchi Key | GEJSQTZLGKFYED-DWHDMTHESA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 12.0 |
| Synonyms | raphanusol a |
| Esol Class | Soluble |
| Functional Groups | CO, CO[C@@H](C)OC, c/C=C/C(=O)OC, c/C=C/C(=O)O[C@@H](C)OC |
| Compound Name | [(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(E)-3-phenylprop-2-enoyl]oxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-phenylprop-2-enoate |
| Exact Mass | 602.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 602.2 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 602.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C30H34O13/c31-15-19-23(34)24(35)26(37)29(40-19)39-16-20-28(42-21(32)13-11-17-7-3-1-4-8-17)25(36)27(38)30(41-20)43-22(33)14-12-18-9-5-2-6-10-18/h1-14,19-20,23-31,34-38H,15-16H2/b13-11+,14-12+/t19-,20-,23-,24+,25-,26-,27-,28-,29-,30+/m1/s1 |
| Smiles | C1=CC=C(C=C1)/C=C/C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC(=O)/C=C/C3=CC=CC=C3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | False |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Raphanus Raphanistrum (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729