Cimicifugic acid D
PubChem CID: 11742743
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| Compound Synonyms | Cimicifugic acid D, D2PCW55V6N, UNII-D2PCW55V6N, 219986-51-3, Butanedioic acid, 3-(((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-2-hydroxy-2-((4-hydroxyphenyl)methyl)-, (2R,3S)-, C20H18O10, (2R,3S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2-hydroxy-2-[(4-hydroxyphenyl)methyl]butanedioic acid, BUTANEDIOIC ACID, 3-(((2E)-3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPEN-1-YL)OXY)-2-HYDROXY-2-((4-HYDROXYPHENYL)METHYL)-, (2R,3S)-, CHEMBL1095596, Q27276018 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 182.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCCCC1CCCCC1)CCC1CCCCC1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | O=CO[C@@H][C@@]C=O)O))Ccccccc6))O))))))O))C=O)O))))/C=C/cccccc6)O))O |
| Heavy Atom Count | 30.0 |
| 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 | 654.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,3S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2-hydroxy-2-[(4-hydroxyphenyl)methyl]butanedioic acid |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H18O10 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OCCCc1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MTGTYFYLZVUKQG-ZUVWSUMTSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.15 |
| Logs | -2.297 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.868 |
| Synonyms | cimicifugic acid d |
| Esol Class | Soluble |
| Functional Groups | CC(=O)O, CO, c/C=C/C(=O)OC, cO |
| Compound Name | Cimicifugic acid D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 418.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 418.09 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 418.3 |
| 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 | -3.0744947999999996 |
| Inchi | InChI=1S/C20H18O10/c21-13-5-1-12(2-6-13)10-20(29,19(27)28)17(18(25)26)30-16(24)8-4-11-3-7-14(22)15(23)9-11/h1-9,17,21-23,29H,10H2,(H,25,26)(H,27,28)/b8-4+/t17-,20-/m1/s1 |
| Smiles | C1=CC(=CC=C1C[C@@]([C@@H](C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)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 Racemosa (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/15971118 - 2. Outgoing r'ship
FOUND_INto/from Cimicifuga Heracleifolia (Plant) Rel Props:Source_db:cmaup_ingredients