(1S,3R,4R,5R)-1,3,4-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-5-hydroxycyclohexane-1-carboxylic acid
PubChem CID: 10283355
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| 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)CC1CCC(CC(C)CCC2CCCCC2)C(CC(C)CCC2CCCCC2)C1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | O=CO[C@]C[C@@H]O)[C@H][C@@H]C6)OC=O)/C=C/cccccc6)O))O))))))))))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)OC1CCC(OC(O)CCC2CCCCC2)C(OC(O)CCC2CCCCC2)C1 |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1260.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,3R,4R,5R)-1,3,4-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-5-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)OC1CCC(OC(=O)C=Cc2ccccc2)C(OC(=O)C=Cc2ccccc2)C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZDYRXGIWSQSHSO-YOWOTECTSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1764705882352941 |
| Logs | -2.716 |
| Rotatable Bond Count | 13.0 |
| Logd | 1.546 |
| Synonyms | 1,4,5-tri-o-caffeoyl quinic acid, 1,4,5-tri-o-caffeoylquinic acid |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)O, CO, c/C=C/C(=O)OC, cO |
| Compound Name | (1S,3R,4R,5R)-1,3,4-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-5-hydroxycyclohexane-1-carboxylic 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 | 4.0 |
| 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(42)47-28-17-34(33(45)46,49-31(44)12-6-20-3-9-23(37)26(40)15-20)16-27(41)32(28)48-30(43)11-5-19-2-8-22(36)25(39)14-19/h1-15,27-28,32,35-41H,16-17H2,(H,45,46)/b10-4+,11-5+,12-6+/t27-,28-,32-,34+/m1/s1 |
| Smiles | C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)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 Arnica Montana (Plant) Rel Props:Reference:ISBN:9788172362089; ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Erigeron Breviscapus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all