| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3609761
Max Phase: Preclinical
Molecular Formula: C21H24O7
Molecular Weight: 388.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1c([C@@H](O)CC(C)C)ccc2c1C(=O)OCc1cc(CO)cc(O)c1O2
Standard InChI: InChI=1S/C21H24O7/c1-11(2)6-15(23)14-4-5-17-18(20(14)26-3)21(25)27-10-13-7-12(9-22)8-16(24)19(13)28-17/h4-5,7-8,11,15,22-24H,6,9-10H2,1-3H3/t15-/m0/s1
Standard InChI Key: VKKGCSCGDNERLX-HNNXBMFYSA-N
Associated Targets(Human)
HeLa 62764 Activities
Associated Targets(non-human)
Amphibalanus amphitrite 109 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: Small molecule | 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 |
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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: 388.42 | Molecular Weight (Monoisotopic): 388.1522 | AlogP: 3.44 | #Rotatable Bonds: 5 |
| Polar Surface Area: 105.45 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.13 | CX Basic pKa: | CX LogP: 2.70 | CX LogD: 2.63 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.67 | Np Likeness Score: 1.26 |
References
| 1. Zhao DL, Shao CL, Zhang Q, Wang KL, Guan FF, Shi T, Wang CY.. (2015) Azaphilone and Diphenyl Ether Derivatives from a Gorgonian-Derived Strain of the Fungus Penicillium pinophilum., 78 (9): [PMID:26291474] [10.1021/acs.jnatprod.5b00575] |
Source
Source(1):