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ID: ALA4455407
Max Phase: Preclinical
Molecular Formula: C15H24O3
Molecular Weight: 252.35
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)[C@H]1CC[C@@H](C)[C@]2(O)CCC(C(=O)O)=C[C@H]12
Standard InChI: InChI=1S/C15H24O3/c1-9(2)12-5-4-10(3)15(18)7-6-11(14(16)17)8-13(12)15/h8-10,12-13,18H,4-7H2,1-3H3,(H,16,17)/t10-,12-,13-,15-/m1/s1
Standard InChI Key: ISNQOHCTTZIKKK-BPGGGUHBSA-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: 252.35 | Molecular Weight (Monoisotopic): 252.1725 | AlogP: 2.84 | #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: 4.72 | CX Basic pKa: | CX LogP: 2.89 | CX LogD: 0.26 |
| Aromatic Rings: 0 | Heavy Atoms: 18 | QED Weighted: 0.79 | Np Likeness Score: 2.71 |
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):