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name Structure Reference Source Properties Activities Metabolism

N-formyldemecolcine

AlkaPlorer ID: AK106745

Synonym: None

IUPAC Name: N-methyl-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]formamide

Structure

SMILES: COC1=C(OC)C(OC)=C2C(=C1)CC[C@H](N(C)C=O)C1=CC(=O)C(OC)=CC=C12

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InChI: InChI=1S/C22H25NO6/c1-23(12-24)16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-12,16H,6,8H2,1-5H3/t16-/m0/s1

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InChIKey: HTWMEJLBEVTMMZ-INIZCTEOSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Colchicum schimperi Colchicum Colchicaceae Liliales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 399.44300000000015

TPSA？: 74.3

MolLogP？: 2.8237000000000005

Number of H-Donors: 0

Number of H-Acceptors: 6

RingCount: 3

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens 786-0 GI50 27.73 nM None
Homo sapiens A498 GI50 20.89 nM None
Homo sapiens A549 GI50 24.6 nM None
Homo sapiens ACHN GI50 80.17 nM None
Homo sapiens CAKI-1 GI50 30.41 nM None
Homo sapiens CCRF-CEM GI50 16.41 nM None
Homo sapiens COLO 205 GI50 12.94 nM None
Homo sapiens DLD-1 GI50 19.77 nM None
Homo sapiens DMS-114 GI50 15.24 nM None
Homo sapiens DMS-273 GI50 11.64 nM None
Homo sapiens EKVX GI50 9204.5 nM None
Homo sapiens HCC 2998 GI50 16.83 nM None
Homo sapiens HCT-116 GI50 17.26 nM None
Homo sapiens HCT-15 GI50 75.16 nM None
Homo sapiens HL-60 GI50 15.85 nM None
Homo sapiens HOP-18 GI50 100000.0 nM None
Homo sapiens HOP-62 GI50 16.44 nM None
Homo sapiens HOP-92 GI50 13.71 nM None
Homo sapiens HT-29 GI50 15.56 nM None
Homo sapiens IGROV-1 GI50 26.24 nM None
Homo sapiens K562 GI50 12.82 nM None
Homo sapiens KM12 GI50 10.0 nM None
Homo sapiens KM-20L2 GI50 13.34 nM None
Homo sapiens LOX IMVI GI50 24.89 nM None
Homo sapiens LXFL 529 GI50 18.37 nM None
Homo sapiens M14 GI50 12.22 nM None
Homo sapiens M19-MEL GI50 31.33 nM None
Homo sapiens Malme-3M GI50 18.45 nM None
Homo sapiens MOLT-4 GI50 21.23 nM None
Homo sapiens NCI-H226 GI50 161.81 nM None
Homo sapiens NCI-H23 GI50 16.75 nM None
Homo sapiens NCI-H322M GI50 15.24 nM None
Homo sapiens NCI-H460 GI50 17.95 nM None
Homo sapiens NCI-H522 GI50 15.0 nM None
Homo sapiens OVCAR-3 GI50 11.17 nM None
Homo sapiens OVCAR-4 GI50 1374.04 nM None
Homo sapiens OVCAR-5 GI50 8511.38 nM None
Homo sapiens OVCAR-8 GI50 21.83 nM None
Homo sapiens RPMI-8226 GI50 24.95 nM None
Homo sapiens RXF 393 GI50 16.11 nM None
Homo sapiens RXF 631 GI50 24.38 nM None
Homo sapiens SF-268 GI50 21.93 nM None
Homo sapiens SF-295 GI50 14.55 nM None
Homo sapiens SF-539 GI50 14.76 nM None
Homo sapiens SK-MEL-2 GI50 13.46 nM None
Homo sapiens SK-MEL-28 GI50 10.0 nM None
Homo sapiens SK-MEL-5 GI50 10.0 nM None
Homo sapiens SK-OV-3 GI50 4645.15 nM None
Homo sapiens SN12C GI50 32.89 nM None
Homo sapiens SNB-19 GI50 21.48 nM None
Homo sapiens SNB-75 GI50 10.0 nM None
Homo sapiens SNB-78 GI50 13.49 nM None
Homo sapiens SR GI50 10.0 nM None
Homo sapiens SW-620 GI50 13.4 nM None
Homo sapiens TK-10 GI50 1448.77 nM None
Homo sapiens Tubulin Tubulin binding 76.0 % 10.1021/jm00135a005
Homo sapiens U-251 GI50 16.26 nM None
Homo sapiens UACC-257 GI50 1798.87 nM None
Homo sapiens UACC-62 GI50 17.66 nM None
Homo sapiens UO-31 GI50 751.62 nM None
Homo sapiens XF498 GI50 111.94 nM None
Mus musculus Mus musculus Toxicity 6.3 uM kg-1 10.1021/jm00135a005
Mus musculus Mus musculus Toxicity 179.7 uM kg-1 10.1021/jm00135a005
Mus musculus P388 Potency 1.7 uM kg-1 10.1021/jm00135a005

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT011190 COC1=C[C@@]23CCN(C)[C@@H](CCc4cc(OC)c(OC)c(OC)c42)C3=CC1=O>>COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](N(C)C=O)CC2 RXN-13556
AKRT011623 COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](N(C)C=O)CC2>>CNC1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc21 R08451
AKRT011624 COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](N(C)C=O)CC2>>CN[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc21 RXN-13557
AKRT011625 COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](N(C)C=O)CC2>>O=CO RXN-13557