Navigation

name Structure Reference Source Properties Activities Metabolism

442851-31-2

AlkaPlorer ID: AK052246

Synonym: None

IUPAC Name: [(1R,2R,3S,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-24,27-dioxospiro[17,19,28-trioxa-24lambda4-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate

Structure

SMILES: COC1=CC2=C(C=C1O)CCN[C@]21C[S+]([O-])[C@@H]2C3=C(OC(C)=O)C(C)=C4OCOC4=C3[C@H](COC1=O)N1[C@@H]2[C@@H]2C3=C(O)C(OC)=C(C)C=C3C[C@@H]([C@@H]1C#N)N2C

copy

InChI: InChI=1S/C40H42N4O11S/c1-17-9-21-10-23-24(13-41)44-25-14-52-39(48)40(22-12-27(50-5)26(46)11-20(22)7-8-42-40)15-56(49)38(32(44)31(43(23)4)28(21)33(47)34(17)51-6)30-29(25)37-36(53-16-54-37)18(2)35(30)55-19(3)45/h9,11-12,23-25,31-32,38,42,46-47H,7-8,10,14-16H2,1-6H3/t23-,24-,25-,31-,32+,38+,40+,56?/m0/s1

copy

InChIKey: RRCYSJADSSZEAZ-GEFZJANUSA-N

copy

Source

Species Genus Family Order Class Phylum Kingdom Domain
Ecteinascidia thurstoni Ecteinascidia Perophoridae Phlebobranchia Ascidiacea Chordata Metazoa Eukaryota

Properties Information

Molecule Weight: 786.86

TPSA？: 195.34

MolLogP？: 3.0025200000000014

Number of H-Donors: 3

Number of H-Acceptors: 15

RingCount: 10

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens KB IC50 0.15 nM 10.1021/np010485k
Mycobacterium tuberculosis Mycobacterium tuberculosis MIC 2000.0 nM 10.1021/np010485k
None NON-PROTEIN TARGET IC50 7.6 nM 10.1021/np010485k

Metabolism Information