[(2R,3S,4R,5R,6S)-6-[[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID: 44558989
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| Compound Synonyms | CHEMBL455347 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 216.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)CC1CCCC(CCC2CCCC2)C1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | OC[C@]O)CO[C@@H][C@H]5O))OC[C@@H]O[C@H]OC=O)/C=C/cccccc6)O))O)))))))))[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Cinnamic acids and derivatives |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OC1CCCC(COC2CCCO2)O1 |
| Classyfire Subclass | Hydroxycinnamic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 689.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(2R,3S,4R,5R,6S)-6-[[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -2.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H26O13 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OC1CCCC(COC2CCCO2)O1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LULOGYYPGZOKQW-IRXYIGQESA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.55 |
| Logs | -1.442 |
| Rotatable Bond Count | 8.0 |
| Logd | -0.401 |
| Synonyms | 1-o-caffeoyl-beta-d-apiofuranosyl-1--6-beta-d-glucopyranoside |
| Esol Class | Very soluble |
| Functional Groups | CO, CO[C@@H](C)OC, c/C=C/C(=O)O[C@H](C)OC, cO |
| Compound Name | [(2R,3S,4R,5R,6S)-6-[[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 474.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 474.137 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 474.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Esol | -0.8633184545454551 |
| Inchi | InChI=1S/C20H26O13/c21-7-20(29)8-31-19(17(20)28)30-6-12-14(25)15(26)16(27)18(32-12)33-13(24)4-2-9-1-3-10(22)11(23)5-9/h1-5,12,14-19,21-23,25-29H,6-8H2/b4-2+/t12-,14-,15+,16-,17+,18+,19-,20-/m0/s1 |
| Smiles | C1[C@]([C@@H]([C@H](O1)OC[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O)O)O)(CO)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Rosmarinus Officinalis (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/11237177 - 2. Outgoing r'ship
FOUND_INto/from Salvia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all