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name Structure Reference Source Properties Activities Metabolism

None

AlkaPlorer ID: AK324009

Synonym: None

IUPAC Name: dimethyl (2R,6R,13R,22S,23S,24S,35R,38R,39S)-13,24-diethyl-23-hydroxy-30,31-dimethoxy-32-oxo-21-oxa-1,9,17,28-tetrazaundecacyclo[22.13.1.16,9.02,22.03,20.05,18.06,16.027,35.029,34.035,38.013,39]nonatriaconta-3,5(18),11,15,19,26,28,30,33-nonaene-15,26-dicarboxylate

Structure

SMILES: CC[C@]12C=CCN3CC[C@]4(C(=C(C(=O)OC)C1)NC1=CC5=C(C=C14)[C@@H]1[C@H](O5)[C@@H](O)[C@@]4(CC)CC(C(=O)OC)=C5N=C6C(=CC(=O)C(OC)=C6OC)[C@@]56CCN1[C@H]64)[C@@H]32

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InChI: InChI=1S/C44H48N4O9/c1-7-41-10-9-13-47-14-11-43(39(41)47)24-16-21-28(18-26(24)45-34(43)22(19-41)37(51)55-5)57-33-30(21)48-15-12-44-25-17-27(49)31(53-3)32(54-4)29(25)46-35(44)23(38(52)56-6)20-42(8-2,36(33)50)40(44)48/h9-10,16-18,30,33,36,39-40,45,50H,7-8,11-15,19-20H2,1-6H3/t30-,33+,36-,39+,40+,41+,42-,43+,44+/m1/s1

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InChIKey: MJORVUPTMWCSJT-BFENJZFZSA-N

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Reference

PubChem CID: 11735379

NPASS: NPC485929

Properties Information

Molecule Weight: 776.887

TPSA？: 148.45999999999998

MolLogP？: 4.153800000000003

Number of H-Donors: 2

Number of H-Acceptors: 13

RingCount: 11

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens A549 IC50 10000.0 nM 10.1021/acs.jnatprod.8b00919
Homo sapiens HCT-116 IC50 100.0 nM 10.1021/acs.jnatprod.8b00919
Homo sapiens HT-29 IC50 400.0 nM 10.1021/acs.jnatprod.8b00919
Homo sapiens KB/VJ300 IC50 4300.0 nM 10.1021/acs.jnatprod.8b00919
Homo sapiens KB/VJ300 IC50 4600.0 nM 10.1021/acs.jnatprod.8b00919
Homo sapiens LNCaP IC50 2800.0 nM 10.1021/acs.jnatprod.8b00919
Homo sapiens MCF7 IC50 800.0 nM 10.1021/acs.jnatprod.8b00919
Homo sapiens MDA-MB-231 IC50 500.0 nM 10.1021/acs.jnatprod.8b00919
Homo sapiens MRC5 IC50 5600.0 nM 10.1021/acs.jnatprod.8b00919
Homo sapiens PC-3 IC50 300.0 nM 10.1021/acs.jnatprod.8b00919
None Unchecked IC50 30.0 nM 10.1021/acs.jnatprod.8b00919

Metabolism Information