ID: ALA390369
Max Phase: Preclinical
Molecular Formula: C17H11NO4
Molecular Weight: 293.28
Molecule Type: Small molecule
Associated Items:
Synonyms (2): 4,5-Dioxodehydro Asimilobine | Noraristolodione
Synonyms from Alternative Forms(2):
Canonical SMILES: COc1c(O)cc2c3c(cc4ccccc4c13)NC(=O)C2=O
Standard InChI: InChI=1S/C17H11NO4/c1-22-16-12(19)7-10-13-11(18-17(21)15(10)20)6-8-4-2-3-5-9(8)14(13)16/h2-7,19H,1H3,(H,18,21)
Standard InChI Key: FPIKZASYTJSPJN-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 293.28 | Molecular Weight (Monoisotopic): 293.0688 | AlogP: 2.84 | #Rotatable Bonds: 1 |
| Polar Surface Area: 75.63 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.76 | CX Basic pKa: | CX LogP: 2.47 | CX LogD: 2.45 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.53 | Np Likeness Score: 1.34 |
| 1. Zhang YN, Zhong XG, Zheng ZP, Hu XD, Zuo JP, Hu LH.. (2007) Discovery and synthesis of new immunosuppressive alkaloids from the stem of Fissistigma oldhamii (Hemsl.) Merr., 15 (2): [PMID:17081761] [10.1016/j.bmc.2006.10.034] |
| 2. Chia YC, Chang FR, Teng CM, Wu YC.. (2000) Aristolactams and dioxoaporphines from Fissistigma balansae and Fissistigma oldhamii., 63 (8): [PMID:10978218] [10.1021/np000063v] |
| 3. Ahn J, Chae HS, Chin YW, Kim J.. (2017) Alkaloids from aerial parts of Houttuynia cordata and their anti-inflammatory activity., 27 (12): [PMID:28499733] [10.1016/j.bmcl.2017.04.072] |
| 4. Olivon F, Nothias LF, Dumontet V, Retailleau P, Berger S, Ferry G, Cohen W, Pfeiffer B, Boutin JA, Scalbert E, Roussi F, Litaudon M.. (2018) Natural Inhibitors of the RhoA-p115 Complex from the Bark of Meiogyne baillonii., 81 (7): [PMID:29969260] [10.1021/acs.jnatprod.8b00209] |
Source(1):
