| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4556329
Max Phase: Preclinical
Molecular Formula: C37H50ClNO6
Molecular Weight: 640.26
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)=C[C@H]1O[C@H]2[C@H]3O[C@@]34[C@H](CC[C@@]3(C)[C@@]4(O)CC[C@H]4Cc5c([nH]c6cccc(C[C@H](O)C(C)(C)Cl)c56)[C@@]43C)O[C@@H]2C(C)(C)O1
Standard InChI: InChI=1S/C37H50ClNO6/c1-19(2)16-26-43-28-30(33(5,6)44-26)42-25-13-14-34(7)35(8)21(12-15-36(34,41)37(25)31(28)45-37)18-22-27-20(17-24(40)32(3,4)38)10-9-11-23(27)39-29(22)35/h9-11,16,21,24-26,28,30-31,39-41H,12-15,17-18H2,1-8H3/t21-,24-,25-,26-,28+,30-,31+,34+,35+,36-,37-/m0/s1
Standard InChI Key: OBPUTJWEHDHPHS-LDVZNYFHSA-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 |
|---|
Properties
| Molecular Weight: 640.26 | Molecular Weight (Monoisotopic): 639.3327 | AlogP: 6.24 | #Rotatable Bonds: 4 |
| Polar Surface Area: 96.47 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.08 | CX Basic pKa: | CX LogP: 6.40 | CX LogD: 6.40 |
| Aromatic Rings: 2 | Heavy Atoms: 45 | QED Weighted: 0.21 | Np Likeness Score: 2.03 |
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):