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Anhydroaplysiatoxin ID: ALA5284062
Max Phase: Preclinical
Molecular Formula: C32H45BrO9
Molecular Weight: 653.61
Associated Items:
Names and Identifiers Canonical SMILES: CO[C@@H](CC[C@H](C)[C@H]1O[C@]23C[C@H](OC(=O)C[C@H]([C@@H](C)O)OC(=O)CC(=C(C)CC2(C)C)O3)[C@@H]1C)c1cc(O)ccc1Br
Standard InChI: InChI=1S/C32H45BrO9/c1-17(8-11-24(38-7)22-12-21(35)9-10-23(22)33)30-19(3)27-16-32(42-30)31(5,6)15-18(2)25(41-32)13-28(36)39-26(20(4)34)14-29(37)40-27/h9-10,12,17,19-20,24,26-27,30,34-35H,8,11,13-16H2,1-7H3/t17-,19-,20+,24-,26+,27-,30+,32+/m0/s1
Standard InChI Key: KTWLRTPKHUNMSO-NRTXKPHNSA-N
Molfile:
RDKit 2D
44 47 0 0 0 0 0 0 0 0999 V2000
-1.4271 -0.9761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4271 -0.1511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7127 -0.5636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7127 -1.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0016 -0.1511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7160 -0.5636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7160 -1.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4304 -0.1511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1449 -0.5636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8593 -0.1511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8593 0.6738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1449 1.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5737 -0.5636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5737 -1.3921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2901 -1.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2901 -2.6251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0002 -1.3884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0002 -0.5632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2883 -0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2883 0.6735 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
-0.3258 0.7174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1418 1.0866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4271 0.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8564 0.6740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5710 1.0866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2857 0.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2857 -0.1511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0002 -0.5635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5711 -0.5636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5711 -1.3889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3576 -2.1858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2856 -1.8014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2856 -2.6263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0000 -1.3889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8565 -1.8016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1418 -1.3889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4274 -1.8014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1418 -0.5637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5710 1.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2854 2.3243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8564 2.3245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1418 1.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7293 2.6263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3153 1.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6
2 3 1 0
3 4 1 1
3 5 1 0
5 6 1 0
6 7 1 6
6 8 1 0
8 9 1 0
9 10 1 0
10 11 1 6
11 12 1 0
10 13 1 0
13 14 1 0
14 15 2 0
15 16 1 0
15 17 1 0
17 18 2 0
18 19 1 0
19 13 2 0
19 20 1 0
5 21 1 6
22 21 1 0
22 23 1 6
2 23 1 0
24 22 1 0
25 24 1 0
25 26 1 0
26 27 1 0
27 28 2 0
27 29 1 0
29 30 1 0
30 31 1 1
30 32 1 0
32 33 1 6
32 34 1 0
30 35 1 0
35 36 1 0
36 37 2 0
36 38 1 0
2 38 1 0
39 25 2 0
39 40 1 0
39 41 1 0
42 41 1 0
22 42 1 0
42 43 1 0
42 44 1 0
M END Associated Targets(non-human) Molecule Features Natural Product: YesOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 653.61Molecular Weight (Monoisotopic): 652.2247AlogP: 6.10#Rotatable Bonds: 7Polar Surface Area: 120.75Molecular Species: NEUTRALHBA: 9HBD: 2#RO5 Violations: 2HBA (Lipinski): 9HBD (Lipinski): 2#RO5 Violations (Lipinski): 2CX Acidic pKa: 8.92CX Basic pKa: ┄CX LogP: 5.89CX LogD: 5.87Aromatic Rings: 1Heavy Atoms: 42QED Weighted: 0.34Np Likeness Score: 1.53
References 1. Xu J, Zhang T, Yao J, Lu J, Liu Z, Ding L.. (2020) Recent advances in chemistry and bioactivity of marine cyanobacteria Moorea species., 201 [PMID:32652435 ] [10.1016/j.ejmech.2020.112473 ]