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MONTIPORYNE H
ID: ALA452668
Max Phase: Preclinical
Molecular Formula: C14H20O2
Molecular Weight: 220.31
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Montiporyne H
Synonyms from Alternative Forms(1):
Canonical SMILES: C=CCCCCCC#CC#CCOCCO
Standard InChI: InChI=1S/C14H20O2/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15/h2,15H,1,3-7,12-14H2
Standard InChI Key: KEDZJDWXYPLFCE-UHFFFAOYSA-N
Associated Targets(Human)
XF498 12972 Activities
SK-OV-3 52876 Activities
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A549 127892 Activities
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HCT-15 51914 Activities
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SK-MEL-2 46422 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 220.31 | Molecular Weight (Monoisotopic): 220.1463 | AlogP: 2.14 | #Rotatable Bonds: 8 |
| Polar Surface Area: 29.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.34 | CX LogD: 3.34 |
| Aromatic Rings: 0 | Heavy Atoms: 16 | QED Weighted: 0.39 | Np Likeness Score: 1.61 |
References
| 1. Alam N, Bae BH, Hong J, Lee CO, Im KS, Jung JH.. (2001) Cytotoxic diacetylenes from the stony coral Montipora species., 64 (8): [PMID:11520227] [10.1021/np010148b] |
Source
Source(1):