p-Coumarylquinic acid
PubChem CID: 129663365
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| Compound Synonyms | p-coumarylquinic acid |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(C2CC3CCCCC3C2)CC1 |
| Deep Smiles | O[C@@H]CCO)C[C@H]C6O)CCccO5)cccc6)))))))))O)))C=O)O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC(C2CC3CCCCC3O2)CC1 |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 439.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3R,5R)-4-(2,3-dihydro-1-benzofuran-2-yl)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -0.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H18O7 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CC(C1CCCCC1)O2 |
| Inchi Key | VZJJJDVUISESPE-IQYJPVSDSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | p-coumarylquinic acid |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)O, CO, cOC |
| Compound Name | p-Coumarylquinic acid |
| Exact Mass | 310.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 310.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 310.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H18O7/c16-10-6-14(20,13(18)19)7-11(17)15(10,21)12-5-8-3-1-2-4-9(8)22-12/h1-4,10-12,16-17,20-21H,5-7H2,(H,18,19)/t10-,11-,12?,14?,15?/m1/s1 |
| Smiles | C1[C@H](C([C@@H](CC1(C(=O)O)O)O)(C2CC3=CC=CC=C3O2)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Cyamopsis Tetragonoloba (Plant) Rel Props:Reference:ISBN:9770972795006