[(2R,3S,4R,5R,6S)-6-[[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 3,4-dihydroxybenzoate
PubChem CID: 44558991
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| Compound Synonyms | CHEMBL453796 |
|---|---|
| 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(CC1CCCC(CCC2CCCC2)C1)C1CCCCC1 |
| Deep Smiles | OC[C@]O)CO[C@@H][C@H]5O))OC[C@@H]O[C@H]OC=O)cccccc6)O))O)))))))[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC(OC1CCCC(COC2CCCO2)O1)C1CCCCC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 619.0 |
| 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] 3,4-dihydroxybenzoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -2.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H24O13 |
| Scaffold Graph Node Bond Level | O=C(OC1CCCC(COC2CCCO2)O1)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JQKKLIRCVDZHKC-NMPWBNDMSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6111111111111112 |
| Logs | -1.59 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.353 |
| Synonyms | 1-o-p-hydroxybenzoyl-beta-d-apiofuranosyl-1--6-beta-d-glucopyranoside |
| Esol Class | Very soluble |
| Functional Groups | CO, CO[C@@H](C)OC, cC(=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] 3,4-dihydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 448.122 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.122 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 448.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -0.5119632064516132 |
| Inchi | InChI=1S/C18H24O13/c19-5-18(27)6-29-17(14(18)25)28-4-10-11(22)12(23)13(24)16(30-10)31-15(26)7-1-2-8(20)9(21)3-7/h1-3,10-14,16-17,19-25,27H,4-6H2/t10-,11-,12+,13-,14+,16+,17-,18-/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)C3=CC(=C(C=C3)O)O)O)O)O)O)(CO)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
- 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