1,3,5-Tricaffeoylquinic acid
PubChem CID: 10190081
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 1,3,5-Tricaffeoylquinic acid, 1073897-80-9, MEGxp0_000867, (3R,5R)-1,3,5-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4-hydroxycyclohexane-1-carboxylic acid, ACon1_000506, CHEBI:232586, HY-N6926, AKOS040732222, NCGC00169014-01, DA-49014, PD125006, CS-0027713 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 258.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)CC1CC(CC(C)CCC2CCCCC2)CC(CC(C)CCC2CCCCC2)C1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | O=CO[C@@H]CCOC=O)/C=C/cccccc6)O))O)))))))))C[C@H]C6O))OC=O)/C=C/cccccc6)O))O)))))))))))C=O)O))))))/C=C/cccccc6)O))O |
| Heavy Atom Count | 49.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OC1CC(OC(O)CCC2CCCCC2)CC(OC(O)CCC2CCCCC2)C1 |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3R,5R)-1,3,5-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4-hydroxycyclohexane-1-carboxylic acid |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C34H30O15 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OC1CC(OC(=O)C=Cc2ccccc2)CC(OC(=O)C=Cc2ccccc2)C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MSKVJEAKVWAQTA-JFPZSYFPSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1764705882352941 |
| Logs | -2.786 |
| Rotatable Bond Count | 13.0 |
| Logd | 1.655 |
| Synonyms | 1,3,5-tri-o-caffeoylquinic acid |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)O, CO, c/C=C/C(=O)OC, cO |
| Compound Name | 1,3,5-Tricaffeoylquinic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 678.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 678.158 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 678.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 3.0 |
| Lipinski Rule Of 5 | False |
| Esol | -5.64725053469388 |
| Inchi | InChI=1S/C34H30O15/c35-21-7-1-18(13-24(21)38)4-10-29(41)47-27-16-34(33(45)46,49-31(43)12-6-20-3-9-23(37)26(40)15-20)17-28(32(27)44)48-30(42)11-5-19-2-8-22(36)25(39)14-19/h1-15,27-28,32,35-40,44H,16-17H2,(H,45,46)/b10-4+,11-5+,12-6+/t27-,28-,32?,34?/m1/s1 |
| Smiles | C1C(C[C@H](C([C@@H]1OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)(OC(=O)/C=C/C4=CC(=C(C=C4)O)O)C(=O)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 3.0 |
| Egan Rule | False |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Arctium Lappa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Erigeron Breviscapus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Xanthium Strumarium (Plant) Rel Props:Reference:ISBN:9788172361792