Cimicifugic acid F
PubChem CID: 6450179
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| Compound Synonyms | Cimicifugic acid F, 220618-91-7, 5586G4WLE3, UNII-5586G4WLE3, (2R,3S)-2-hydroxy-3-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy-2-[(4-hydroxyphenyl)methyl]butanedioic acid, CIMICIFUGIC ACID F, (+)-, Butanedioic acid, 2-hydroxy-3-(((2E)-3-(3-hydroxy-4-methoxyphenyl)-1-oxo-2-propenyl)oxy)-2-((4-hydroxyphenyl)methyl)-, (2R,3S)-, BUTANEDIOIC ACID, 2-HYDROXY-3-(((2E)-3-(3-HYDROXY-4-METHOXYPHENYL)-1-OXO-2-PROPEN-1-YL)OXY)-2-((4-HYDROXYPHENYL)METHYL)-, (2R,3S)-, CHEMBL1097936, HY-N12506, AKOS040735314, FS-10673, CS-0926488, Q27261294 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 171.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCCCC1CCCCC1)CCC1CCCCC1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | COcccccc6O)))/C=C/C=O)O[C@@H][C@@]C=O)O))Ccccccc6))O))))))O))C=O)O |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Cinnamic acids and derivatives |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OCCCC1CCCCC1 |
| Classyfire Subclass | Hydroxycinnamic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 669.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,3S)-2-hydroxy-3-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy-2-[(4-hydroxyphenyl)methyl]butanedioic acid |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H20O10 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OCCCc1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WBGMKAAMRFEBHK-PZTMCFHLSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1904761904761904 |
| Logs | -3.107 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.913 |
| Synonyms | cimicifugic acid f |
| Esol Class | Soluble |
| Functional Groups | CC(=O)O, CO, c/C=C/C(=O)OC, cO, cOC |
| Compound Name | Cimicifugic acid F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 432.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 432.106 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 432.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.2875138129032266 |
| Inchi | InChI=1S/C21H20O10/c1-30-16-8-4-12(10-15(16)23)5-9-17(24)31-18(19(25)26)21(29,20(27)28)11-13-2-6-14(22)7-3-13/h2-10,18,22-23,29H,11H2,1H3,(H,25,26)(H,27,28)/b9-5+/t18-,21-/m1/s1 |
| Smiles | COC1=C(C=C(C=C1)/C=C/C(=O)O[C@H](C(=O)O)[C@](CC2=CC=C(C=C2)O)(C(=O)O)O)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Actaea Cimicifuga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Actaea Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Actaea Racemosa (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/11199135 - 4. Outgoing r'ship
FOUND_INto/from Actaea Simplex (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all