| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4592075
Max Phase: Preclinical
Molecular Formula: C31H38O6
Molecular Weight: 506.64
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=C1CC[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(OC(C)=O)C[C@H](C)[C@H](OC(=O)/C=C/c4ccccc4)[C@@H]3[C@H]1O)C2(C)C
Standard InChI: InChI=1S/C31H38O6/c1-18-12-14-23-24(30(23,5)6)16-19(2)29(35)31(37-21(4)32)17-20(3)28(26(31)27(18)34)36-25(33)15-13-22-10-8-7-9-11-22/h7-11,13,15-16,20,23-24,26-28,34H,1,12,14,17H2,2-6H3/b15-13+,19-16+/t20-,23-,24+,26-,27-,28-,31+/m0/s1
Standard InChI Key: PNTZNYAZPFEWIO-QXRALERCSA-N
Associated Targets(Human)
HEK-293T 167025 Activities
Associated Targets(non-human)
RAW264.7 28094 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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NF-kappa-B inhibitor alpha 54 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Properties
| Molecular Weight: 506.64 | Molecular Weight (Monoisotopic): 506.2668 | AlogP: 5.07 | #Rotatable Bonds: 4 |
| Polar Surface Area: 89.90 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.81 | CX LogD: 5.81 |
| Aromatic Rings: 1 | Heavy Atoms: 37 | QED Weighted: 0.35 | Np Likeness Score: 2.76 |
References
| 1. Zhang CY, Wu YL, Zhang P, Chen ZZ, Li H, Chen LX.. (2019) Anti-inflammatory Lathyrane Diterpenoids from Euphorbia lathyris., 82 (4): [PMID:30817151] [10.1021/acs.jnatprod.8b00600] |
| 2. Huang D, Wang RM, Li W, Zhao YY, Yuan FY, Yan XL, Chen Y, Tang GH, Bi HC, Yin S.. (2021) Lathyrane Diterpenoids as Novel hPXR Agonists: Isolation, Structural Modification, and Structure-Activity Relationships., 12 (7.0): [PMID:34267886] [10.1021/acsmedchemlett.1c00277] |
Source
Source(1):