ID: ALA2288172
Max Phase: Preclinical
Molecular Formula: C28H40O7
Molecular Weight: 488.62
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC[C@H](C)C(=O)[C@@H](C)C1=CC(=O)C2=C(O[C@]3(C)CC[C@H]4O[C@@H](C(C)(C)O)C[C@H](O)[C@]4(C)[C@H]3C2)C1=O
Standard InChI: InChI=1S/C28H40O7/c1-8-14(2)23(31)15(3)16-11-18(29)17-12-19-27(6,35-25(17)24(16)32)10-9-21-28(19,7)20(30)13-22(34-21)26(4,5)33/h11,14-15,19-22,30,33H,8-10,12-13H2,1-7H3/t14-,15-,19-,20-,21+,22+,27+,28-/m0/s1
Standard InChI Key: HXPBRLMQASJJQR-YRDJGWMFSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 488.62 | Molecular Weight (Monoisotopic): 488.2774 | AlogP: 3.45 | #Rotatable Bonds: 5 |
| Polar Surface Area: 110.13 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.36 | CX LogD: 3.36 |
| Aromatic Rings: 0 | Heavy Atoms: 35 | QED Weighted: 0.57 | Np Likeness Score: 2.42 |
| 1. LIM C, MIYAGAWA H, AKAMATSU M, NAKAGAWA Y, UENO T. (1998) Structures and Biological Activities of Phytotoxins Produced by the Plant Pathogenic Fungus Bipolaris cynodontis cynA, 23 (3): [10.1584/jpestics.23.281] |
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