Cimiracemate B
PubChem CID: 5315876
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| Compound Synonyms | Cimiracemate B, UNII-2SU4LF1JGS, 2SU4LF1JGS, 478294-17-6, [3-(3,4-dihydroxyphenyl)-2-oxopropyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate, 2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, 3-(3,4-dihydroxyphenyl)-2-oxopropyl ester, (2E)-, Q27255555 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC(C)CC1CCCCC1)CCC1CCCCC1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | COccc/C=C/C=O)OCC=O)Ccccccc6)O))O))))))))))))ccc6O |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Cinnamic acids and derivatives |
| Scaffold Graph Node Level | OC(COC(O)CCC1CCCCC1)CC1CCCCC1 |
| Classyfire Subclass | Hydroxycinnamic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 504.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [3-(3,4-dihydroxyphenyl)-2-oxopropyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H18O7 |
| Scaffold Graph Node Bond Level | O=C(COC(=O)C=Cc1ccccc1)Cc1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AOAGZRJZUKYLHH-QPJJXVBHSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1578947368421052 |
| Logs | -2.705 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.441 |
| Synonyms | cimiracemate b |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, c/C=C/C(=O)OC, cO, cOC |
| Compound Name | Cimiracemate B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 358.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 358.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.4187836615384617 |
| Inchi | InChI=1S/C19H18O7/c1-25-18-10-12(2-6-16(18)22)4-7-19(24)26-11-14(20)8-13-3-5-15(21)17(23)9-13/h2-7,9-10,21-23H,8,11H2,1H3/b7-4+ |
| Smiles | COC1=C(C=CC(=C1)/C=C/C(=O)OCC(=O)CC2=CC(=C(C=C2)O)O)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| 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/15702643 - 2. Outgoing r'ship
FOUND_INto/from Actaea Simplex (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all