| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4464558
Max Phase: Preclinical
Molecular Formula: C22H32O5
Molecular Weight: 376.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=C1C(=O)O[C@]2(C)CC[C@@H]1C[C@@H]1O[C@@]1(C)CC/C=C(\C)CC[C@H]2OC(C)=O
Standard InChI: InChI=1S/C22H32O5/c1-14-7-6-11-21(4)19(26-21)13-17-10-12-22(5,27-20(24)15(17)2)18(9-8-14)25-16(3)23/h7,17-19H,2,6,8-13H2,1,3-5H3/b14-7+/t17-,18-,19+,21+,22-/m1/s1
Standard InChI Key: OEGFAXMPAOHOCK-RAVJQKOMSA-N
Associated Targets(Human)
A549 (127892 Activities)
HT-29 (80576 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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SNU-398 (481 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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CAPAN-1 (772 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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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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: 376.49 | Molecular Weight (Monoisotopic): 376.2250 | AlogP: 4.25 | #Rotatable Bonds: 1 |
| Polar Surface Area: 65.13 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.11 | CX LogD: 4.11 |
| Aromatic Rings: 0 | Heavy Atoms: 27 | QED Weighted: 0.30 | Np Likeness Score: 3.44 |
References
| 1. Wu Q, Li XW, Li H, Yao LG, Tang W, Miao ZH, Wang H, Guo YW.. (2019) Bioactive polyoxygenated cembranoids from a novel Hainan chemotype of the soft coral Sinularia flexibilis., 29 (2): [PMID:30528697] [10.1016/j.bmcl.2018.12.004] |
Source
Source(1):