ID: ALA449823
PubChem CID: 11735092
Max Phase: Preclinical
Molecular Formula: C43H57NO6
Molecular Weight: 683.93
Molecule Type: Small molecule
Associated Items:
Synonyms: Nodulisporic Acid C1 | nodulisporic acid C1|(E)-3-[(2S,3S,6S,8S,10S,11R,14S,25R,26S)-6,26-dihydroxy-2,3,10,22,22,24,24-heptamethyl-28-(3-methylbut-2-enyl)-7,23-dioxa-30-azaoctacyclo[14.14.0.02,14.03,11.06,10.017,29.019,27.020,25]triaconta-1(16),17,19(27),20,28-pentaen-8-yl]-2-methylprop-2-enoic acid|CHEMBL449823|CHEBI:221194
Synonyms from Alternative Forms(1): Nodulisporic Acid C1
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=C(\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/C43H57NO6/c1-22(2)11-13-26-32-27(30-21-38(4,5)50-39(6,7)33(30)35(32)45)19-28-29-18-24-12-14-31-40(8,42(24,10)36(29)44-34(26)28)15-16-43(48)41(31,9)20-25(49-43)17-23(3)37(46)47/h11,17,19,21,24-25,31,33,35,44-45,48H,12-16,18,20H2,1-10H3,(H,46,47)/b23-17+/t24-,25+,31+,33+,35+,40-,41-,42+,43-/m0/s1
Standard InChI Key: MCGZCRGDIAILMI-RPELRLKOSA-N
Molfile:
RDKit 2D
54 61 0 0 0 0 0 0 0 0999 V2000
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M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | 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: 683.93 | Molecular Weight (Monoisotopic): 683.4186 | AlogP: 8.47 | #Rotatable Bonds: 4 |
| Polar Surface Area: 112.01 | Molecular Species: ACID | HBA: 5 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.36 | CX Basic pKa: ┄ | CX LogP: 7.53 | CX LogD: 4.61 |
| Aromatic Rings: 2 | Heavy Atoms: 50 | QED Weighted: 0.19 | Np Likeness Score: 3.12 |
| 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] |
Source(1):