Thiomycalolide A
AlkaPlorer ID: AK133955
Synonym: ''
IUPAC Name: (2S)-5-[[(2R)-3-[[(24E)-20-[(E)-8-acetyloxy-11-[formyl(methyl)amino]-2-methoxy-3,7,9-trimethyl-6-oxoundec-10-enyl]-16-hydroxy-10,22-dimethoxy-11,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-14-yl]sulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid
Structure
SMILES: COC(CC1OC(=O)CC(O)CC(SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O)CC(=O)C(C)C(OC)C2=COC(=N2)C2=COC(=N2)C2=COC(=N2)/C=C/CC(OC)C1C)C(C)CCC(=O)C(C)C(OC(C)=O)C(C)/C=C/N(C)C=O
InChI: InChI=1S/C57H81N7O20S/c1-30(14-16-43(68)32(3)52(83-35(6)66)31(2)18-19-64(7)29-65)46(78-9)23-47-34(5)45(77-8)12-11-13-49-61-40(26-80-49)55-63-41(27-82-55)56-62-39(25-81-56)53(79-10)33(4)44(69)22-37(20-36(67)21-51(73)84-47)85-28-42(54(74)59-24-50(71)72)60-48(70)17-15-38(58)57(75)76/h11,13,18-19,25-27,29-34,36-38,42,45-47,52-53,67H,12,14-17,20-24,28,58H2,1-10H3,(H,59,74)(H,60,70)(H,71,72)(H,75,76)/b13-11+,19-18+/t30?,31?,32?,33?,34?,36?,37?,38-,42-,45?,46?,47?,52?,53?/m0/s1
InChIKey: RVLWNQNWLCPIMQ-KHVBKCRUSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Mycale sp. | Mycale | Mycalidae | Poecilosclerida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 1216.3709999999994
TPSA？: 398.8599999999999
MolLogP？: 6.244700000000012
Number of H-Donors: 6
Number of H-Acceptors: 23
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Mus musculus | P388 | IC50 | 0.018 | ug.mL-1 | 10.1021/np9704866 |