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ID: ALA482610
Max Phase: Preclinical
Molecular Formula: C10H10O3
Molecular Weight: 178.19
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): (-)-Isosclerone
Synonyms from Alternative Forms(1):
Canonical SMILES: O=C1CC[C@@H](O)c2cccc(O)c21
Standard InChI: InChI=1S/C10H10O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-3,7,11-12H,4-5H2/t7-/m1/s1
Standard InChI Key: ZXYYTDCENDYKBR-SSDOTTSWSA-N
Associated Targets(non-human)
Cornus florida 18 Activities
Senna obtusifolia 31 Activities
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Sida spinosa 38 Activities
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Convolvulaceae 72 Activities
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Datura stramonium 35 Activities
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Sorghum halepense 127 Activities
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Sorghum 6 Activities
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Chenopodium album 769 Activities
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Nasturtium officinale 18 Activities
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Ambrosia artemisiifolia 23 Activities
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Agrobacterium tumefaciens 620 Activities
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Curtobacterium flaccumfaciens 19 Activities
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Pectobacterium carotovorum 295 Activities
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Escherichia coli 133304 Activities
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Aspergillus flavus 8875 Activities
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Colletotrichum acutatum 300 Activities
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Penicillium chrysogenum 1593 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: 178.19 | Molecular Weight (Monoisotopic): 178.0630 | AlogP: 1.40 | #Rotatable Bonds: 0 |
| Polar Surface Area: 57.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.60 | CX Basic pKa: | CX LogP: 1.40 | CX LogD: 1.37 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.63 | Np Likeness Score: 1.71 |
References
| 1. Venkatasubbaiah P, Chilton WS. (1991) Toxins Produced by the Dogwood Anthracnose Fungus Discula sp., 54 (5): [10.1021/np50077a009] |
Source
Source(1):