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ID: ALA3917743
Max Phase: Preclinical
Molecular Formula: C19H20O9
Molecular Weight: 392.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(O)c2c(=O)oc3c(c2c1)[C@@](C)(O)C[C@H](OC)[C@@]31C[C@@H](O)C(=O)O1
Standard InChI: InChI=1S/C19H20O9/c1-18(24)7-12(26-3)19(6-11(21)16(22)28-19)15-14(18)9-4-8(25-2)5-10(20)13(9)17(23)27-15/h4-5,11-12,20-21,24H,6-7H2,1-3H3/t11-,12+,18+,19+/m1/s1
Standard InChI Key: DXDVGVFRBGQXNB-GOCROKSSSA-N
Associated Targets(non-human)
Pseudomonas amygdali pv. lachrymans 49 Activities
Bacillus subtilis 32866 Activities
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Agrobacterium tumefaciens 620 Activities
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Staphylococcus haemolyticus 1695 Activities
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Xanthomonas euvesicatoria 74 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: 392.36 | Molecular Weight (Monoisotopic): 392.1107 | AlogP: 0.64 | #Rotatable Bonds: 2 |
| Polar Surface Area: 135.66 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.39 | CX Basic pKa: | CX LogP: 0.37 | CX LogD: 0.36 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.63 | Np Likeness Score: 1.89 |
References
| 1. Lai D, Wang A, Cao Y, Zhou K, Mao Z, Dong X, Tian J, Xu D, Dai J, Peng Y, Zhou L, Liu Y.. (2016) Bioactive Dibenzo-α-pyrone Derivatives from the Endophytic Fungus Rhizopycnis vagum Nitaf22., 79 (8): [PMID:27441892] [10.1021/acs.jnatprod.6b00327] |
Source
Source(1):