| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 28th, 2004 | 22 | Yes |
Popular Name: Rutaecarpine Rutaecarpine
8,13-dihydroindolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(7H)-one
8,13-Dihydro_indolo[2?,3?:3,4]pyrido[2,1-b]quinazolin-5(7H)-one
84-26-4; C09238; Rutaecarpine; Rutecarpine
indolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(7H)-one, 8,13-dihydro-
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 3.24 | 8.38 | -10.18 | 1 | 4 | 0 | 51 | 287.322 | 0 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| biological_use | Antihypertensive agent. | IBScreen Bioactives |
| Target | Caspase-9(P55211)&Cytochrome P450 1A2(P05177)&Cytochrome P450 1A1(P04798)&Transcription factor p65(Q04206)&NF-kappa-B inhibitor alpha(P25963)&Interleukin-8(P10145)&Glutathione S-transferase A1(P08263)&Glutathione S-transferase A2(P09210)&Glutathione S-tra | Herbal Ingredients Targets |
| Target | COX | Selleck Chemicals |
| PUBCHEM_PATENT_ID | EP0355575A2; EP0355575B1; US4395549; US4472399; US5196164; US5298220 | IBM Patent Data |
| biological_use | Evodia rutaecarpa is used in Chinese medicine against headache, abdominal pain, dysentery and cholera. | IBScreen Bioactives |
| Target | Others | Selleck Chemicals |
| mechanism | Vasodilator | IBScreen Bioactives |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PGH1-1-E | Cyclooxygenase-1 (cluster #1 Of 6), Eukaryotic | Eukaryotes | 8700 | 0.32 | Binding ≤ 10μM |
| PGH2-8-E | Cyclooxygenase-2 (cluster #8 Of 8), Eukaryotic | Eukaryotes | 300 | 0.42 | Binding ≤ 10μM |
| CP1A1-3-E | Cytochrome P450 1A1 (cluster #3 Of 3), Eukaryotic | Eukaryotes | 260 | 0.42 | ADME/T ≤ 10μM |
| CP1A2-1-E | Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 3 | 0.54 | ADME/T ≤ 10μM |
| CP1B1-3-E | Cytochrome P450 1B1 (cluster #3 Of 3), Eukaryotic | Eukaryotes | 55 | 0.46 | ADME/T ≤ 10μM |
| Z102306-1-O | Aorta (cluster #1 Of 6), Other | Other | 1750 | 0.37 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PGH2_HUMAN | P35354 | Cyclooxygenase-2, Human | 300 | 0.42 | Binding ≤ 1μM |
| PGH1_HUMAN | P23219 | Cyclooxygenase-1, Human | 8700 | 0.32 | Binding ≤ 10μM |
| PGH2_HUMAN | P35354 | Cyclooxygenase-2, Human | 300 | 0.42 | Binding ≤ 10μM |
| Z102306 | Z102306 | Aorta | 1050 | 0.38 | Functional ≤ 10μM |
| CP1A1_HUMAN | P04798 | Cytochrome P450 1A1, Human | 13 | 0.50 | ADME/T ≤ 10μM |
| CP1A2_HUMAN | P05177 | Cytochrome P450 1A2, Human | 13 | 0.50 | ADME/T ≤ 10μM |
| CP1B1_HUMAN | Q16678 | Cytochrome P450 1B1, Human | 3 | 0.54 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| Aflatoxin activation and detoxification | |
| Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2 | |
| COX reactions | |
| Endogenous sterols | |
| Methylation | |
| Nicotinamide salvaging | |
| PPARA activates gene expression | |
| Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE) | |
| Synthesis of 15-eicosatetraenoic acid derivatives | |
| Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET) | |
| Synthesis of Prostaglandins (PG) and Thromboxanes (TX) | |
| Xenobiotics |
No pre-computed analogs available. Try a structural similarity search.