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ID: ALA498063
Max Phase: Preclinical
Molecular Formula: C17H18O5
Molecular Weight: 302.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(OC)c2c(O)c3c(cc2c1)O[C@@H](C)[C@H](C)C3=O
Standard InChI: InChI=1S/C17H18O5/c1-8-9(2)22-13-6-10-5-11(20-3)7-12(21-4)14(10)17(19)15(13)16(8)18/h5-9,19H,1-4H3/t8-,9-/m0/s1
Standard InChI Key: DALYWWKMTCBVOR-IUCAKERBSA-N
Associated Targets(non-human)
Amaranthus hypochondriacus 68 Activities
Echinochloa crus-galli 3685 Activities
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Calmodulin 71 Activities
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Calmodulin 30 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: 302.33 | Molecular Weight (Monoisotopic): 302.1154 | AlogP: 3.16 | #Rotatable Bonds: 2 |
| Polar Surface Area: 64.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.13 | CX Basic pKa: | CX LogP: 3.29 | CX LogD: 3.22 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.92 | Np Likeness Score: 1.74 |
References
| 1. Macías M, Ulloa M, Gamboa A, Mata R.. (2000) Phytotoxic compounds from the new coprophilous fungus guanomyces polythrix., 63 (6): [PMID:10869195] [10.1021/np990534h] |
Source
Source(1):