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Ecteinascidin 770

AlkaPlorer ID: AK045275

Synonym: None

IUPAC Name: [(1R,2R,3R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-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@]21CS[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

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InChI: InChI=1S/C40H42N4O10S/c1-17-9-21-10-23-24(13-41)44-25-14-51-39(48)40(22-12-27(49-5)26(46)11-20(22)7-8-42-40)15-55-38(32(44)31(43(23)4)28(21)33(47)34(17)50-6)30-29(25)37-36(52-16-53-37)18(2)35(30)54-19(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+/m0/s1

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InChIKey: BGFXHQYUWCGGLL-QWIBJBKUSA-N

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Source

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

Properties Information

Molecule Weight: 770.861

TPSA？: 172.28

MolLogP？: 3.987020000000003

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 DLD-1 IC50 2.4 nM 10.1021/np030262p
Homo sapiens DU-145 IC50 0.81 nM 10.1016/j.bmc.2011.06.047
Homo sapiens HCT-116 IC50 0.6 nM 10.1016/j.bmc.2011.06.047
Homo sapiens HCT-116 IC50 1.2 nM 10.1021/np030262p
Homo sapiens KB IC50 0.034 nM 10.1021/np010485k
Homo sapiens NCI-H460 IC50 0.64 nM 10.1021/np030262p
Homo sapiens QG-56 IC50 2.4 nM 10.1016/j.bmc.2011.06.047
Homo sapiens QG-56 IC50 3.9 nM 10.1021/np030262p
Mycobacterium tuberculosis Mycobacterium tuberculosis MIC 130.0 nM 10.1021/np010485k
None NON-PROTEIN TARGET IC50 2.5 nM 10.1021/np010485k

Metabolism Information