ID: ALA2288173
Chembl Id: CHEMBL2288173
PubChem CID: 76331093
Max Phase: Preclinical
Molecular Formula: C30H44O8
Molecular Weight: 532.67
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC[C@H](C)[C@@H](OC(C)=O)[C@@H](C)c1cc(O)c2c(c1O)O[C@]1(C)CC[C@H]3O[C@@H](C(C)(C)O)CC[C@]3(C)[C@H]1C2=O
Standard InChI: InChI=1S/C30H44O8/c1-9-15(2)25(36-17(4)31)16(3)18-14-19(32)22-24(34)27-29(7)12-10-20(28(5,6)35)37-21(29)11-13-30(27,8)38-26(22)23(18)33/h14-16,20-21,25,27,32-33,35H,9-13H2,1-8H3/t15-,16-,20+,21+,25+,27+,29-,30+/m0/s1
Standard InChI Key: CQQWSAMDCPJWPC-FHAXAJMQSA-N
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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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 532.67 | Molecular Weight (Monoisotopic): 532.3036 | AlogP: 5.25 | #Rotatable Bonds: 6 |
| Polar Surface Area: 122.52 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.07 | CX Basic pKa: ┄ | CX LogP: 5.21 | CX LogD: 5.20 |
| Aromatic Rings: 1 | Heavy Atoms: 38 | QED Weighted: 0.34 | Np Likeness Score: 2.30 |
| 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] |
| 2. LIM C, UENO H, MIYOSHI H, MIYAGAWA H, IWAMURA H, UENO T. (1996) Phytotoxic Compounds Cochlioquinones Are Inhibitors of Mitochondrial NADH-Ubiquinone Reductase, 21 (2): [10.1584/jpestics.21.213] |
| 3. Long Y, Tang T, Wang LY, He B, Gao K.. (2019) Absolute Configuration and Biological Activities of Meroterpenoids from an Endophytic Fungus of Lycium barbarum., 82 (8): [PMID:31397570] [10.1021/acs.jnatprod.9b00288] |
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