dimerumic acid
AlkaPlorer ID: AK043692
Synonym: None
IUPAC Name: (4S,7S,13R,22R)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-13,18,22-trimethyl-16-methylidene-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone
Structure
SMILES: C=C1N=C(O)[C@@H](C)N=C(O)CN=C(O)[C@H](CC2=CNC3=C2C(OC)=CC=C3)N=C(O)[C@H](CC2=CNC3=CC=CC=C23)N=C(O)C2=CSC(=N2)[C@@H](C)N=C(O)CN(C)C1=O
InChI: InChI=1S/C40H44N10O8S/c1-20-35(53)46-22(3)40(57)50(4)18-33(52)45-21(2)39-49-30(19-59-39)38(56)48-29(13-23-15-41-26-10-7-6-9-25(23)26)37(55)47-28(36(54)43-17-32(51)44-20)14-24-16-42-27-11-8-12-31(58-5)34(24)27/h6-12,15-16,19-21,28-29,41-42H,3,13-14,17-18H2,1-2,4-5H3,(H,43,54)(H,44,51)(H,45,52)(H,46,53)(H,47,55)(H,48,56)/t20-,21-,28+,29+/m1/s1
InChIKey: MXGWDBFUMHUPTG-SKZNYKRCSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | Gephyra | Pyralidae | Lepidoptera | Insecta | Arthropoda | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 824.9209999999999
TPSA？: 269.55
MolLogP？: 5.859200000000004
Number of H-Donors: 8
Number of H-Acceptors: 10
RingCount: 6
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Pseudomonas aeruginosa | Pseudomonas aeruginosa | IC50 | 0.12 | ug.mL-1 | 10.1021/acs.jmedchem.5b01698 |