| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4452130
Max Phase: Preclinical
Molecular Formula: C26H40O6
Molecular Weight: 448.60
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@@H]1C(=O)C(C)=C2O[C@@]3(C[C@]2(C)[C@H]1C)[C@@H](C)[C@@H](O)C[C@H]1C(C)(C)[C@@H](O)CC[C@@]13C
Standard InChI: InChI=1S/C26H40O6/c1-13-20(29)19(22(30)31-8)15(3)24(6)12-26(32-21(13)24)14(2)16(27)11-17-23(4,5)18(28)9-10-25(17,26)7/h14-19,27-28H,9-12H2,1-8H3/t14-,15-,16-,17-,18-,19-,24+,25-,26-/m0/s1
Standard InChI Key: HXWMOJBBTWPRRO-OQGCYAQCSA-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: 448.60 | Molecular Weight (Monoisotopic): 448.2825 | AlogP: 3.64 | #Rotatable Bonds: 1 |
| Polar Surface Area: 93.06 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.60 | CX Basic pKa: | CX LogP: 3.16 | CX LogD: 3.16 |
| Aromatic Rings: 0 | Heavy Atoms: 32 | QED Weighted: 0.47 | Np Likeness Score: 1.98 |
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):