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ID: ALA4550764
Max Phase: Preclinical
Molecular Formula: C15H22O3
Molecular Weight: 250.34
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=C1CC[C@H](C(C)C)[C@H]2C=C(C(=O)O)C[C@@H](O)[C@H]12
Standard InChI: InChI=1S/C15H22O3/c1-8(2)11-5-4-9(3)14-12(11)6-10(15(17)18)7-13(14)16/h6,8,11-14,16H,3-5,7H2,1-2H3,(H,17,18)/t11-,12-,13-,14-/m1/s1
Standard InChI Key: BRZGUFNKBGZBHW-AAVRWANBSA-N
Associated Targets(non-human)
Escherichia coli 133304 Activities
Aeromonas hydrophila 292 Activities
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Edwardsiella tarda 165 Activities
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Micrococcus luteus 7463 Activities
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Pseudomonas aeruginosa 123386 Activities
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Vibrio anguillarum 183 Activities
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Vibrio harveyi 399 Activities
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Vibrio parahaemolyticus 473 Activities
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Vibrio vulnificus 80 Activities
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Alternaria solani 773 Activities
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Bipolaris sorokiniana 107 Activities
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Ceratobasidium cornigerum 8 Activities
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Colletotrichum gloeosporioides 560 Activities
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Fusarium graminearum 1554 Activities
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Fusarium oxysporum f. sp. cucumerinum 63 Activities
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Fusarium solani 1274 Activities
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Bipolaris maydis 114 Activities
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Penicillium digitatum 260 Activities
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Botryosphaeria berengeriana 484 Activities
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Valsa mali 129 Activities
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Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 250.34 | Molecular Weight (Monoisotopic): 250.1569 | AlogP: 2.62 | #Rotatable Bonds: 2 |
| Polar Surface Area: 57.53 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.66 | CX Basic pKa: | CX LogP: 2.39 | CX LogD: -0.28 |
| Aromatic Rings: 0 | Heavy Atoms: 18 | QED Weighted: 0.74 | Np Likeness Score: 2.54 |
References
| 1. Shi XS, Meng LH, Li XM, Li X, Wang DJ, Li HL, Zhou XW, Wang BG.. (2019) Trichocadinins B-G: Antimicrobial Cadinane Sesquiterpenes from Trichoderma virens QA-8, an Endophytic Fungus Obtained from the Medicinal Plant Artemisia argyi., 82 (9): [PMID:31418264] [10.1021/acs.jnatprod.9b00139] |
Source
Source(1):