| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4563037
Max Phase: Preclinical
Molecular Formula: C25H34O3
Molecular Weight: 382.54
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)=C/C=C\[C@H](C)[C@H]1CC[C@]2(C)C[C@@H]3C(C)=CC(=O)[C@H]3/C(C(=O)O)=C\C[C@@H]12
Standard InChI: InChI=1S/C25H34O3/c1-15(2)7-6-8-16(3)18-11-12-25(5)14-20-17(4)13-22(26)23(20)19(24(27)28)9-10-21(18)25/h6-9,13,16,18,20-21,23H,10-12,14H2,1-5H3,(H,27,28)/b8-6-,19-9+/t16-,18+,20+,21-,23-,25+/m0/s1
Standard InChI Key: SQPAMJOSHZSSOT-IPNGRVRVSA-N
Associated Targets(non-human)
RAW264.7 28094 Activities
Phosphotyrosine protein phosphatase 409 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | 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: 382.54 | Molecular Weight (Monoisotopic): 382.2508 | AlogP: 5.74 | #Rotatable Bonds: 4 |
| Polar Surface Area: 54.37 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.53 | CX Basic pKa: | CX LogP: 5.67 | CX LogD: 2.89 |
| Aromatic Rings: 0 | Heavy Atoms: 28 | QED Weighted: 0.63 | Np Likeness Score: 2.83 |
References
| 1. Cai R, Jiang H, Mo Y, Guo H, Li C, Long Y, Zang Z, She Z.. (2019) Ophiobolin-Type Sesterterpenoids from the Mangrove Endophytic Fungus Aspergillus sp. ZJ-68., 82 (8): [PMID:31365251] [10.1021/acs.jnatprod.9b00462] |
Source
Source(1):