ID: ALA444440
Chembl Id: CHEMBL444440
PubChem CID: 44331197
Max Phase: Preclinical
Molecular Formula: C43H55NO6
Molecular Weight: 681.91
Molecule Type: Small molecule
Associated Items:
Synonyms: Nodulisporic Acid B1 | nodulisporic acid B1|CHEMBL444440|CHEBI:214457|(E)-3-[(3S,4S,7S,9S,11S,12R,15S,26R,27S,31R)-7,27-dihydroxy-3,4,11,23,23,25,25-heptamethyl-31-prop-1-en-2-yl-8,24-dioxa-1-azanonacyclo[16.13.1.02,17.03,15.04,12.07,11.020,28.021,26.029,32]dotriaconta-2(17),18,20(28),21,29(32)-pentaen-9-yl]-2-methylprop-2-enoic acid
Canonical SMILES: C=C(C)[C@H]1Cc2c3c(cc4c5c(n1c24)[C@@]1(C)[C@@H](CC[C@@H]2[C@]1(C)CC[C@]1(O)O[C@H](/C=C(\C)C(=O)O)C[C@@]21C)C5)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O
Standard InChI: InChI=1S/C43H55NO6/c1-21(2)30-18-28-32-25(29-20-38(4,5)50-39(6,7)33(29)35(32)45)17-26-27-16-23-11-12-31-40(8,42(23,10)36(27)44(30)34(26)28)13-14-43(48)41(31,9)19-24(49-43)15-22(3)37(46)47/h15,17,20,23-24,30-31,33,35,45,48H,1,11-14,16,18-19H2,2-10H3,(H,46,47)/b22-15+/t23-,24+,30+,31+,33+,35+,40-,41-,42+,43-/m0/s1
Standard InChI Key: PLSGFSOLCKJLJQ-KHJKSYPCSA-N
| 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: 681.91 | Molecular Weight (Monoisotopic): 681.4029 | AlogP: 8.10 | #Rotatable Bonds: 3 |
| Polar Surface Area: 101.15 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.36 | CX Basic pKa: ┄ | CX LogP: 7.10 | CX LogD: 4.18 |
| Aromatic Rings: 2 | Heavy Atoms: 50 | QED Weighted: 0.22 | 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] |
Source(1):
