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vobtusine

AlkaPlorer ID: AK000605

Synonym: '', 'Vobtusine'

IUPAC Name: methyl (1R,1'R,7'S,11'R,12R,13'R,16S,17S,22R,24'R,25'S)-24'-hydroxy-19'-methoxyspiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,15'-8-oxa-4,17-diazaheptacyclo[11.10.1.11,4.07,11.017,24.018,23.011,25]pentacosa-18(23),19,21-triene]-10-carboxylate

Structure

SMILES: COC(=O)C1=C2NC3=CC=CC=C3[C@@]23CCN2C[C@]4(C[C@@H]5C[C@]67CCO[C@H]6CCN6CC[C@@]8(C9=CC=CC(OC)=C9N(C4)[C@@]58O)[C@@H]67)[C@@H]4OCC[C@]4(C1)[C@H]23

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InChI: InChI=1S/C43H50N4O6/c1-50-30-9-5-7-28-32(30)47-24-38(20-25-21-39-13-18-52-31(39)10-15-45-17-12-42(28,36(39)45)43(25,47)49)23-46-16-11-41-27-6-3-4-8-29(27)44-33(41)26(34(48)51-2)22-40(35(41)46)14-19-53-37(38)40/h3-9,25,31,35-37,44,49H,10-24H2,1-2H3/t25-,31+,35+,36+,37+,38+,39-,40+,41+,42-,43-/m1/s1

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InChIKey: IIMPGJMHQMBXKL-OPDPKHDKSA-N

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Properties Information

Molecule Weight: 718.8950000000001

TPSA？: 95.97

MolLogP？: 4.1624000000000025

Number of H-Donors: 2

Number of H-Acceptors: 10

RingCount: 13

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens A549 IC50 10000.0 nM 10.1021/acs.jnatprod.9b00768
Homo sapiens HepG2 IC50 10000.0 nM 10.1021/acs.jnatprod.9b00768
Homo sapiens MDA-MB-231 IC50 10000.0 nM 10.1021/acs.jnatprod.9b00768
Homo sapiens SK-MEL-28 IC50 10000.0 nM 10.1021/acs.jnatprod.9b00768
Homo sapiens SW480 IC50 10000.0 nM 10.1021/acs.jnatprod.9b00768
Homo sapiens T47D IC50 10000.0 nM 10.1021/acs.jnatprod.9b00768

Metabolism Information