butyl (1S,3R,4R,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxy-cyclohexanecarboxylate
PubChem CID: 6481825
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| Compound Synonyms | butyl (1S,3R,4R,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxy-cyclohexanecarboxylate, Cyclohexanecarboxylic acid, 3-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-, butyl ester, (1S,3R,4R,5R)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 154.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)CC1CCCCC1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | CCCCOC=O)[C@]O)C[C@@H]O)[C@H][C@@H]C6)OC=O)C=Ccccccc6)O))O))))))))))O |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OC1CCCCC1 |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 593.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | butyl (1S,3R,4R,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylate |
| Prediction Hob | 1.0 |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H26O9 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OC1CCCCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VNLREARKISTOAD-CIWUYKSXSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5 |
| Logs | -1.693 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.434 |
| Synonyms | chlorogenic acid butyl ester |
| Esol Class | Soluble |
| Functional Groups | CO, COC(C)=O, cC=CC(=O)OC, cO |
| Compound Name | butyl (1S,3R,4R,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxy-cyclohexanecarboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 410.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.158 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 410.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.6682012482758624 |
| Inchi | InChI=1S/C20H26O9/c1-2-3-8-28-19(26)20(27)10-15(23)18(25)16(11-20)29-17(24)7-5-12-4-6-13(21)14(22)9-12/h4-7,9,15-16,18,21-23,25,27H,2-3,8,10-11H2,1H3/t15-,16-,18-,20+/m1/s1 |
| Smiles | CCCCOC(=O)[C@@]1(C[C@H]([C@H]([C@@H](C1)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Sikokumontanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ostryopsis Davidiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Osyris Abyssinica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Polymnia Uvedalia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Spondias Mombin (Plant) Rel Props:Reference:ISBN:9788185042145