CID 24720973
PubChem CID: 24720973
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| Compound Synonyms | Cynarin, (1S,3S,4R,5S)-3-[(Z)-3-(3,4-Dihydroxyphenyl)prop-2-enoyl]oxy-1-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-4,5-dihydroxycyclohexane-1-carboxylic acid |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 211.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)CC1CCCC(CC(C)CCC2CCCCC2)C1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | O=CO[C@H]C[C@@]OC=O)/C=C/cccccc6)O))O)))))))))C[C@@H][C@H]6O))O)))C=O)O))))))/C=Ccccccc6)O))O |
| Heavy Atom Count | 37.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OC1CCCC(OC(O)CCC2CCCCC2)C1 |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 887.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,3S,4R,5S)-3-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-4,5-dihydroxycyclohexane-1-carboxylic acid |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H24O12 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OC1CCCC(OC(=O)C=Cc2ccccc2)C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YDDUMTOHNYZQPO-CZWHYVATSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.24 |
| Logs | -2.284 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.467 |
| Synonyms | cynarin |
| Esol Class | Soluble |
| Functional Groups | CC(=O)O, CO, c/C=C/C(=O)OC, c/C=CC(=O)OC, cO |
| Compound Name | CID 24720973 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 516.127 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 516.127 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 516.4 |
| 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 | -3.645621000000002 |
| Inchi | InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(24(34)35,11-19(30)23(20)33)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,33H,11-12H2,(H,34,35)/b7-3-,8-4+/t19-,20-,23+,25-/m0/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)O)O |
| Nring | 3.0 |
| 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 Arctium Lappa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Chrysanthemum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cichorium Glandulosum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Cichorium Intybus (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Cynara Scolymus (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/23421076 - 6. Outgoing r'ship
FOUND_INto/from Echinacea Angustifolia (Plant) Rel Props:Reference:ISBN:9780896038776 - 7. Outgoing r'ship
FOUND_INto/from Erigeron Bonariensis (Plant) Rel Props:Reference:ISBN:9788172362300; ISBN:9788185042138 - 8. Outgoing r'ship
FOUND_INto/from Erigeron Breviscapus (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Saussurea Involucrata (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Xanthium Sibiricum (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Xanthium Strumarium (Plant) Rel Props:Source_db:cmaup_ingredients