| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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XYLARENONE C
ID: ALA1813183
Max Phase: Preclinical
Molecular Formula: C26H40O5
Molecular Weight: 432.60
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Xylarenone C
Synonyms from Alternative Forms(1):
Canonical SMILES: C=C(CO)[C@@]12O[C@@H]1[C@@]1(C)C(=CC2=O)[C@H](OC(=O)C(C)CC(C)CC(C)CC)CC[C@@H]1C
Standard InChI: InChI=1S/C26H40O5/c1-8-15(2)11-16(3)12-17(4)23(29)30-21-10-9-18(5)25(7)20(21)13-22(28)26(19(6)14-27)24(25)31-26/h13,15-18,21,24,27H,6,8-12,14H2,1-5,7H3/t15?,16?,17?,18-,21+,24+,25+,26-/m0/s1
Standard InChI Key: CVLZBOJHINAXHY-VAXWEKKDSA-N
Associated Targets(Human)
Subtilisin/kexin type 7 37 Activities
Myeloperoxidase 1002 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 432.60 | Molecular Weight (Monoisotopic): 432.2876 | AlogP: 4.63 | #Rotatable Bonds: 9 |
| Polar Surface Area: 76.13 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.42 | CX LogD: 5.42 |
| Aromatic Rings: 0 | Heavy Atoms: 31 | QED Weighted: 0.33 | Np Likeness Score: 2.94 |
References
| 1. de Oliveira CM, Silva GH, Regasini LO, Flausino O, López SN, Abissi BM, Berlinck RG, Sette LD, Bonugli-Santos RC, Rodrigues A, Bolzani Vda S, Araujo AR.. (2011) Xylarenones C-E from an endophytic fungus isolated from Alibertia macrophylla., 74 (6): [PMID:21510613] [10.1021/np1005983] |
| 2. Gubiani JR, Zeraik ML, Oliveira CM, Ximenes VF, Nogueira CR, Fonseca LM, Silva DH, Bolzani VS, Araujo AR.. (2014) Biologically active eremophilane-type sesquiterpenes from Camarops sp., an endophytic fungus isolated from Alibertia macrophylla., 77 (3): [PMID:24588269] [10.1021/np400825s] |
Source
Source(1):