Derricidin
PubChem CID: 5961410
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| Compound Synonyms | Derricidin, Cordoin, 38965-74-1, (E)-1-[2-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-3-phenylprop-2-en-1-one, substituted chalcone, 5a, 2-Propen-1-one, 1-(2-hydroxy-4-((3-methyl-2-butenyl)oxy)phenyl)-3-phenyl-, (E)-, trans-1-(2-Hydroxy-4-((3-methyl-2-butenyl)oxy)phenyl)-3-phenyl-2-propen-1-one, 51619-65-9, CHEMBL450771, SCHEMBL18265486, BDBM29137, CHEBI:196253, DTXSID301318508, LMPK12120040, NSC270894, NSC-270894 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)C1CCCCC1 |
| Np Classifier Class | Chalcones |
| Deep Smiles | CC=CCOcccccc6)O))C=O)/C=C/cccccc6))))))))))))))))C |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Linear 1,3-diarylpropanoids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)C1CCCCC1 |
| Classyfire Subclass | Chalcones and dihydrochalcones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 428.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P27338, n.a. |
| Iupac Name | (E)-1-[2-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-3-phenylprop-2-en-1-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT582 |
| Xlogp | 5.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H20O3 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DGUGLZYULGVSIZ-DHZHZOJOSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.15 |
| Logs | -5.565 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.133 |
| Synonyms | derricidin |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, c/C=C/C(c)=O, cO, cOC |
| Compound Name | Derricidin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 308.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 308.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 308.4 |
| 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 | -5.118824356521739 |
| Inchi | InChI=1S/C20H20O3/c1-15(2)12-13-23-17-9-10-18(20(22)14-17)19(21)11-8-16-6-4-3-5-7-16/h3-12,14,22H,13H2,1-2H3/b11-8+ |
| Smiles | CC(=CCOC1=CC(=C(C=C1)C(=O)/C=C/C2=CC=CC=C2)O)C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Derris Benthamii (Plant) Rel Props:Reference:ISBN:9770972795006 - 2. Outgoing r'ship
FOUND_INto/from Liquidambar Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Millettia Erythrocalyx (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all