ID: ALA452371
Chembl Id: CHEMBL452371
PubChem CID: 44584355
Max Phase: Preclinical
Molecular Formula: C43H59NO7
Molecular Weight: 701.95
Molecule Type: Small molecule
Associated Items:
Synonyms: Nodulisporic Acid C2 | CHEMBL452371
Canonical SMILES: CC(C)=CCc1c2c(cc3c4c([nH]c13)[C@@]1(C)[C@@H](CC[C@@H]3[C@]1(C)CC[C@]1(O)O[C@H]([C@H](O)[C@H](C)C(=O)O)C[C@@]31C)C4)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]2O
Standard InChI: InChI=1S/C43H59NO7/c1-21(2)11-13-24-31-25(28-19-38(4,5)51-39(6,7)32(28)35(31)46)18-26-27-17-23-12-14-30-40(8,42(23,10)36(27)44-33(24)26)15-16-43(49)41(30,9)20-29(50-43)34(45)22(3)37(47)48/h11,18-19,22-23,29-30,32,34-35,44-46,49H,12-17,20H2,1-10H3,(H,47,48)/t22-,23-,29-,30+,32+,34+,35+,40-,41-,42+,43-/m0/s1
Standard InChI Key: RJBBYXNTYMCJHA-CSPUUSRHSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Molecular Weight: 701.95 | Molecular Weight (Monoisotopic): 701.4292 | AlogP: 7.52 | #Rotatable Bonds: 5 |
| Polar Surface Area: 132.24 | Molecular Species: ACID | HBA: 6 | HBD: 5 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.33 | CX Basic pKa: ┄ | CX LogP: 6.61 | CX LogD: 3.67 |
| Aromatic Rings: 2 | Heavy Atoms: 51 | QED Weighted: 0.20 | Np Likeness Score: 3.01 |
| 1. Singh SB, Ondeyka JG, Jayasuriya H, Zink DL, Ha SN, Dahl-Roshak A, Greene J, Kim JA, Smith MM, Shoop W, Tkacz JS.. (2004) Nodulisporic acids D-F: structure, biological activities, and biogenetic relationships., 67 (9): [PMID:15387649] [10.1021/np0498455] |
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