| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4528402
Max Phase: Preclinical
Molecular Formula: C32H44ClNO6
Molecular Weight: 574.16
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)(O)[C@H]1O[C@H]2CC[C@@]3(C)[C@@](O)(CC[C@H]4Cc5c([nH]c6cc(C[C@H](O)C(C)(C)Cl)ccc56)[C@@]43C)[C@]23O[C@@H]3[C@@H]1O
Standard InChI: InChI=1S/C32H44ClNO6/c1-27(2,33)21(35)14-16-7-8-18-19-15-17-9-12-31(38)29(5,30(17,6)24(19)34-20(18)13-16)11-10-22-32(31)26(40-32)23(36)25(39-22)28(3,4)37/h7-8,13,17,21-23,25-26,34-38H,9-12,14-15H2,1-6H3/t17-,21-,22-,23+,25-,26+,29+,30+,31-,32-/m0/s1
Standard InChI Key: FNRSMNUHSXXDPE-YHCGHPBGSA-N
Associated Targets(non-human)
Fusarium oxysporum 3998 Activities
Alternaria solani 773 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Rhizoctonia solani 2251 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Alternaria sp. 'fragaria' 10 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
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: 574.16 | Molecular Weight (Monoisotopic): 573.2857 | AlogP: 3.88 | #Rotatable Bonds: 4 |
| Polar Surface Area: 118.47 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.74 | CX Basic pKa: | CX LogP: 3.60 | CX LogD: 3.60 |
| Aromatic Rings: 2 | Heavy Atoms: 40 | QED Weighted: 0.28 | Np Likeness Score: 2.44 |
References
| 1. Xu LL, Hai P, Zhang SB, Xiao JF, Gao Y, Ma BJ, Fu HY, Chen YM, Yang XL.. (2019) Prenylated Indole Diterpene Alkaloids from a Mine-Soil-Derived Tolypocladium sp., 82 (2): [PMID:30702286] [10.1021/acs.jnatprod.8b00589] |
Source
Source(1):