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name Structure Reference Source Properties Activities Metabolism

methyl (1R,12S,13S,15R,16R,20R)-12-ethyl-16-[(1S,9S,12S,13S,15R,20R)-12-ethyl-8-methyl-14-oxa-8,17-diazahexacyclo[10.7.1.0¹,⁹.0²,⁷.0¹³,¹⁵.0¹⁷,²⁰]icosa-2(7),3,5-trien-4-yl]-4-hydroxy-5,6-dimethoxy-14-oxa-8,17-diazahexacyclo[10.7.1.0¹,⁹.0²,⁷.0¹³,¹⁵.0¹⁷,²⁰]i

AlkaPlorer ID: AK253590

Synonym: None

IUPAC Name: methyl (1R,12S,13S,15R,16R,20R)-12-ethyl-16-[(1S,9S,12S,13S,15R,20R)-12-ethyl-8-methyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2(7),3,5-trien-4-yl]-4-hydroxy-5,6-dimethoxy-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate

Structure

SMILES: CC[C@@]12CC[C@@H]3N(C)C4=CC=C([C@@H]5[C@H]6O[C@H]6[C@@]6(CC)CC(C(=O)OC)=C7NC8=C(OC)C(OC)=C(O)C=C8[C@@]78CCN5[C@@H]68)C=C4[C@@]34CCN(C[C@H]3O[C@H]31)[C@@H]24

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InChI: InChI=1S/C43H52N4O7/c1-7-40-12-11-28-42(13-15-46(38(40)42)20-27-35(40)53-27)23-17-21(9-10-25(23)45(28)3)30-33-36(54-33)41(8-2)19-22(37(49)52-6)34-43(14-16-47(30)39(41)43)24-18-26(48)31(50-4)32(51-5)29(24)44-34/h9-10,17-18,27-28,30,33,35-36,38-39,44,48H,7-8,11-16,19-20H2,1-6H3/t27-,28+,30-,33-,35-,36-,38+,39+,40-,41-,42+,43+/m1/s1

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InChIKey: AXBZVPIBJWOFHO-XMONSFOZSA-N

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Properties Information

Molecule Weight: 736.9099999999999

TPSA？: 111.8

MolLogP？: 4.998200000000004

Number of H-Donors: 2

Number of H-Acceptors: 11

RingCount: 12

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens A549 IC50 8200.0 nM 10.1021/acs.jnatprod.8b00919
Homo sapiens A549 IC50 10350.0 nM 10.1021/np400130y
Homo sapiens HCT-116 IC50 6600.0 nM 10.1021/acs.jnatprod.8b00919
Homo sapiens HL-60 IC50 800.0 nM 10.1021/np400130y
Homo sapiens HT-29 IC50 8500.0 nM 10.1021/acs.jnatprod.8b00919
Homo sapiens KB/VJ300 IC50 10000.0 nM 10.1021/acs.jnatprod.8b00919
Homo sapiens LNCaP IC50 10000.0 nM 10.1021/acs.jnatprod.8b00919
Homo sapiens MCF7 IC50 10000.0 nM 10.1021/acs.jnatprod.8b00919
Homo sapiens MCF7 IC50 14000.0 nM 10.1021/np400130y
Homo sapiens MDA-MB-231 IC50 9900.0 nM 10.1021/acs.jnatprod.8b00919
Homo sapiens PC-3 IC50 2300.0 nM 10.1021/acs.jnatprod.8b00919
Homo sapiens SW480 IC50 13670.0 nM 10.1021/np400130y
None NON-PROTEIN TARGET IC50 10350.0 nM 10.1021/np400130y
None Unchecked IC50 10000.0 nM 10.1021/acs.jnatprod.8b00919

Metabolism Information