ID: ALA502444
PubChem CID: 11467686
Max Phase: Preclinical
Molecular Formula: C38H51NO6
Molecular Weight: 617.83
Molecule Type: Small molecule
Associated Items:
Synonyms: Nodulisporic Acid D2 | Nodulisporic acid D2|CHEMBL502444|CHEBI:213326|(2S,3R)-3-hydroxy-3-[(2S,3S,6S,8S,10S,11R,14S,25S)-6-hydroxy-2,3,10,22,22,24,24-heptamethyl-7,23-dioxa-30-azaoctacyclo[14.14.0.02,14.03,11.06,10.017,29.019,27.020,25]triaconta-1(16),17(29),18,20,27-pentaen-8-yl]-2-methylpropanoic acid
Canonical SMILES: C[C@H](C(=O)O)[C@@H](O)[C@@H]1C[C@@]2(C)[C@@H]3CC[C@H]4Cc5c([nH]c6cc7c(cc56)C5=CC(C)(C)OC(C)(C)[C@H]5C7)[C@]4(C)[C@@]3(C)CC[C@]2(O)O1
Standard InChI: InChI=1S/C38H51NO6/c1-19(32(41)42)30(40)28-18-36(7)29-10-9-21-15-24-23-16-22-20(13-26-25(22)17-33(2,3)45-34(26,4)5)14-27(23)39-31(24)37(21,8)35(29,6)11-12-38(36,43)44-28/h14,16-17,19,21,26,28-30,39-40,43H,9-13,15,18H2,1-8H3,(H,41,42)/t19-,21-,26-,28-,29+,30+,35-,36-,37+,38-/m0/s1
Standard InChI Key: BVXANUMPSJDELO-WOYQAOQOSA-N
Molfile:
RDKit 2D
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M END| 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: 617.83 | Molecular Weight (Monoisotopic): 617.3716 | AlogP: 6.52 | #Rotatable Bonds: 3 |
| 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: 4.33 | CX Basic pKa: ┄ | CX LogP: 6.07 | CX LogD: 3.13 |
| Aromatic Rings: 2 | Heavy Atoms: 45 | QED Weighted: 0.31 | Np Likeness Score: 2.79 |
| 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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