| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4462353
Max Phase: Preclinical
Molecular Formula: C24H34O3
Molecular Weight: 370.53
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1=CC(=O)C(C)=C2O[C@@]3(C[C@]12C)[C@@H](C)CC[C@H]1C(C)(C)C(=O)CC[C@@]13C
Standard InChI: InChI=1S/C24H34O3/c1-14-8-9-18-21(4,5)19(26)10-11-23(18,7)24(14)13-22(6)15(2)12-17(25)16(3)20(22)27-24/h12,14,18H,8-11,13H2,1-7H3/t14-,18-,22+,23-,24-/m0/s1
Standard InChI Key: DPFQPNJTINPILZ-IGEYXDNXSA-N
Associated Targets(non-human)
Candida albicans 78123 Activities
Escherichia coli 133304 Activities
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Micrococcus luteus 7463 Activities
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Vibrio alginolyticus 165 Activities
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Artemia salina 1320 Activities
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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 |
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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: 370.53 | Molecular Weight (Monoisotopic): 370.2508 | AlogP: 5.40 | #Rotatable Bonds: 0 |
| Polar Surface Area: 43.37 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.14 | CX LogD: 5.14 |
| Aromatic Rings: 0 | Heavy Atoms: 27 | QED Weighted: 0.57 | Np Likeness Score: 2.69 |
References
| 1. Liu H, Li XM, Liu Y, Zhang P, Wang JN, Wang BG.. (2016) Chermesins A-D: Meroterpenoids with a Drimane-Type Spirosesquiterpene Skeleton from the Marine Algal-Derived Endophytic Fungus Penicillium chermesinum EN-480., 79 (4): [PMID:26990653] [10.1021/acs.jnatprod.5b00893] |
Source
Source(1):