(1S,3R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxy-4-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
PubChem CID: 5315604
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 210.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)CC1CCCCC1CC(C)CCC1CCCCC1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | COccc/C=C/C=O)OCCO)C[C@@]C[C@H]6OC=O)/C=C/cccccc6)O))O)))))))))))O)C=O)O))))))))))ccc6O))OC |
| Heavy Atom Count | 40.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OC1CCCCC1OC(O)CCC1CCCCC1 |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 937.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,3R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxy-4-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H28O13 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OC1CCCCC1OC(=O)C=Cc1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BEDSGEULUAVXQH-QLTBITECSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2962962962962963 |
| Rotatable Bond Count | 11.0 |
| Synonyms | 3-o-caffeoyl-4-o-sinapoylquinic acid |
| Esol Class | Soluble |
| Functional Groups | CC(=O)O, CO, c/C=C/C(=O)OC, cO, cOC |
| Compound Name | (1S,3R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxy-4-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 560.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 560.153 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 560.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | False |
| Esol | -3.9577496000000028 |
| Inchi | InChI=1S/C27H28O13/c1-37-19-10-15(11-20(38-2)24(19)33)5-8-23(32)40-25-18(30)12-27(36,26(34)35)13-21(25)39-22(31)7-4-14-3-6-16(28)17(29)9-14/h3-11,18,21,25,28-30,33,36H,12-13H2,1-2H3,(H,34,35)/b7-4+,8-5+/t18?,21-,25?,27+/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC2[C@@H](C[C@@](CC2O)(C(=O)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | False |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Gardenia Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients