Thiomycalolide B
AlkaPlorer ID: AK144994
Synonym: ''
IUPAC Name: (2S)-5-[[(2R)-3-[[(24E)-20-[(E)-8-acetyloxy-6-(2,3-dimethoxypropanoyloxy)-11-[formyl(methyl)amino]-2-methoxy-3,7,9-trimethylundec-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: COCC(OC)C(=O)OC(CCC(C)C(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)OC)C(C)C(OC(C)=O)C(C)/C=C/N(C)C=O
InChI: InChI=1S/C62H91N7O23S/c1-33(16-18-48(92-62(81)51(85-11)30-82-8)37(5)56(90-38(6)71)34(2)20-21-69(7)32-70)49(84-10)25-50-36(4)47(83-9)14-13-15-53-66-43(28-87-53)59-68-44(29-89-59)60-67-42(27-88-60)57(86-12)35(3)46(73)24-40(22-39(72)23-55(77)91-50)93-31-45(58(78)64-26-54(75)76)65-52(74)19-17-41(63)61(79)80/h13,15,20-21,27-29,32-37,39-41,45,47-51,56-57,72H,14,16-19,22-26,30-31,63H2,1-12H3,(H,64,78)(H,65,74)(H,75,76)(H,79,80)/b15-13+,21-20+/t33?,34?,35?,36?,37?,39?,40?,41-,45-,47?,48?,49?,50?,51?,56?,57?/m0/s1
InChIKey: RUUMJBGFCHHXFD-GQVWWQBWSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Mycale sp. | Mycale | Mycalidae | Poecilosclerida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 1334.502999999999
TPSA？: 426.55
MolLogP？: 6.248800000000019
Number of H-Donors: 6
Number of H-Acceptors: 26
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 |