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name Structure Reference Source Properties Activities Metabolism

3-[(1S,4R,7S,10S,13S,16S)-24-hydroxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-2,5,8,11,14,30-hexaoxo-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-18,20,23(31),24,26,32-hexaen-7-yl]propanamide

AlkaPlorer ID: AK009490

Synonym: None

IUPAC Name: 3-[(1S,4R,7S,10S,13S,16S)-24-hydroxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-2,5,8,11,14,30-hexaoxo-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaen-7-yl]propanamide

Structure

SMILES: COC1=CC=C(C[C@H]2C(O)=N[C@@H](C)C(=O)N(C)[C@H]3CC4=CC=C(C=C4)OC4=CC(=CC=C4O)C[C@@H](C(O)=N[C@H](C)C(O)=N[C@@H](CCC(=N)O)C(=O)N2C)N(C)C3=O)C=C1

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InChI: InChI=1S/C42H51N7O10/c1-23-37(52)46-30(16-18-36(43)51)41(56)47(3)31(19-25-7-12-28(58-6)13-8-25)39(54)45-24(2)40(55)49(5)33-20-26-9-14-29(15-10-26)59-35-22-27(11-17-34(35)50)21-32(38(53)44-23)48(4)42(33)57/h7-15,17,22-24,30-33,50H,16,18-21H2,1-6H3,(H2,43,51)(H,44,53)(H,45,54)(H,46,52)/t23-,24+,30+,31+,32+,33+/m1/s1

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InChIKey: YICIGXQVVJHRDG-YQPHQQCRSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Rubia yunnanensis Rubia Rubiaceae Gentianales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 813.9089999999999

TPSA？: 241.47

MolLogP？: 4.359570000000002

Number of H-Donors: 6

Number of H-Acceptors: 10

RingCount: 6

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens A549 IC50 2850.0 nM 10.1016/j.bmc.2010.10.019
Homo sapiens Bel-7402 IC50 8450.0 nM 10.1016/j.bmc.2010.10.019
Homo sapiens BGC-823 IC50 3260.0 nM 10.1016/j.bmc.2010.10.019
Homo sapiens DU-145 IC50 2030.0 nM 10.1016/j.bmc.2010.10.019
Homo sapiens HeLa IC50 6160.0 nM 10.1016/j.bmc.2010.10.019
Homo sapiens HepG2 IC50 8010.0 nM 10.1016/j.bmc.2010.10.019
Homo sapiens MDA-MB-231 IC50 1440.0 nM 10.1016/j.bmc.2010.10.019
Homo sapiens PC-3 IC50 3660.0 nM 10.1016/j.bmc.2010.10.019
Homo sapiens SMMC-7721 IC50 9090.0 nM 10.1016/j.bmc.2010.10.019
Homo sapiens U-251 IC50 10810.0 nM 10.1016/j.bmc.2010.10.019
Mus musculus B16 IC50 1010.0 nM 10.1016/j.bmc.2010.10.019
Mus musculus RAW264.7 IC50 2220.0 nM 10.1016/j.bmc.2010.10.019
None Unchecked IC50 12640.0 nM 10.1016/j.bmc.2010.10.019

Metabolism Information