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Carminomycin

AlkaPlorer ID: AK004580

Synonym: 'Carminomycin'

IUPAC Name: (7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione

Structure

SMILES: CC(=O)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=C(O)C=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1

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InChI: InChI=1S/C26H27NO10/c1-9-21(30)13(27)6-16(36-9)37-15-8-26(35,10(2)28)7-12-18(15)25(34)20-19(23(12)32)22(31)11-4-3-5-14(29)17(11)24(20)33/h3-5,9,13,15-16,21,29-30,32,34-35H,6-8,27H2,1-2H3/t9-,13-,15-,16-,21+,26-/m0/s1

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InChIKey: XREUEWVEMYWFFA-CSKJXFQVSA-N

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Properties Information

Molecule Weight: 513.4990000000003

TPSA？: 196.84

MolLogP？: 0.7258999999999998

Number of H-Donors: 6

Number of H-Acceptors: 11

RingCount: 5

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Bacillus spizizenii Bacillus spizizenii IZ 19.0 mm 10.1021/jm00197a029
Bacillus subtilis 4'-phosphopantetheinyl transferase ffp Potency 7079.5 nM None
Bacillus subtilis Bacillus subtilis Activity nan None 10.1021/jm00185a020
Escherichia coli Escherichia coli Activity 2.2 None 10.1021/jm00185a020
Escherichia coli Escherichia coli Activity 3.0 None 10.1021/jm00185a020
Escherichia coli Escherichia coli Activity 6.2 None 10.1021/jm00185a020
Escherichia coli Escherichia coli Activity 7.0 None 10.1021/jm00185a020
Giardia intestinalis Putative fructose-1,6-bisphosphate aldolase Potency 12559.4 nM None
Homo sapiens ATP-dependent DNA helicase Q1 Potency 28183.8 nM None
Homo sapiens ATP-dependent DNA helicase Q1 Potency 100000.0 nM None
Homo sapiens Bloom syndrome protein Potency 28183.8 nM None
Homo sapiens DNA-(apurinic or apyrimidinic site) lyase Potency 7943.3 nM None
Homo sapiens DNA-(apurinic or apyrimidinic site) lyase Potency 25118.9 nM None
Homo sapiens DNA polymerase kappa Potency 10000.0 nM None
Homo sapiens HEK293 Potency 157.9 nM None
Homo sapiens HeLa Activity 0.0 % 10.1021/np50039a011
Homo sapiens HeLa Activity 3.0 % 10.1021/np50039a011
Homo sapiens HeLa Activity 33.0 % 10.1021/np50039a011
Homo sapiens HeLa Activity 120.0 % 10.1021/np50039a011
Homo sapiens HeLa ID50 3.1 ng/ml 10.1021/np50039a011
Homo sapiens Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Potency 14125.4 nM None
Homo sapiens Histone-lysine N-methyltransferase MLL Potency 44668.4 nM None
Homo sapiens Huntingtin Potency 631.0 nM None
Homo sapiens Menin/Histone-lysine N-methyltransferase MLL Potency 1000.0 nM None
Homo sapiens Menin/Histone-lysine N-methyltransferase MLL Potency 15848.9 nM None
Homo sapiens Microtubule-associated protein tau Potency 4466.8 nM None
Homo sapiens Microtubule-associated protein tau Potency 19952.6 nM None
Homo sapiens Microtubule-associated protein tau Potency 25118.9 nM None
Homo sapiens Pregnane X receptor EC50 nan None 10.1124/dmd.110.035105
Homo sapiens Thyroid hormone receptor beta-1 Potency 22387.2 nM None
Homo sapiens Thyroid hormone receptor beta-1 Potency 44668.4 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 133.4 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 266.1 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 421.7 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 79432.8 nM None
Homo sapiens Ubiquitin carboxyl-terminal hydrolase 1 Potency 56234.1 nM None
Mus musculus L1210 T/C 157.0 None 10.1021/jm00197a029
Mus musculus Nuclear receptor ROR-gamma Potency 3548.1 nM None
Mus musculus Nuclear receptor ROR-gamma Potency 7079.5 nM None
Mus musculus P388 ID50 4.0 ng/ml 10.1021/np50039a011
Mus musculus P388 ID50 7.0 ng/ml 10.1021/np50039a011
Photinus pyralis Luciferin 4-monooxygenase Potency 11423.9 nM None
Plasmodium falciparum Plasmodium falciparum Potency 1510.1 nM None
Plasmodium falciparum Plasmodium falciparum Potency 2393.4 nM None
Rattus norvegicus Inositol monophosphatase 1 Potency 11220.2 nM None
Rattus norvegicus Nuclear receptor subfamily 1 group I member 2 EC50 2800.0 nM 10.1124/dmd.110.035105
Rattus norvegicus Peripheral myelin protein 22 Potency 18.1 nM None
Rattus norvegicus Peripheral myelin protein 22 Potency 397.8 nM None
Trypanosoma brucei 6-phospho-1-fructokinase Potency 31622.8 nM None
None ADMET AUC 128.0 ug.ml-1 None
None ADMET Clp 7.0 ml.min-1 None
None ADMET Clp 1358.0 ml.min-1 None
None ADMET T1/2 0.3383 hr None
None ADMET T1/2 12.1 hr None
None ADMET Vd 98.5 L.kg-1 None
None Unchecked Potency 56.0 nM None
None Unchecked Potency 63.1 nM None
None Unchecked Potency 157.9 nM None
None Unchecked Potency 891.3 nM None
None Unchecked Potency 1778.3 nM None
None Unchecked Potency 2511.9 nM None
None Unchecked Potency 5623.4 nM None
None Unchecked Potency 6334.3 nM None
None Unchecked Potency 7943.3 nM None
None Unchecked Potency 22387.2 nM None
None Unchecked Potency 22474.9 nM None
None Unchecked Potency 86275.2 nM None
None Unchecked T/C 6.2 None 10.1021/jm00197a029

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT004486 CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O.C[33S]>>COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 None
AKRT004487 CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O.C[SAH]>>COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 R06693
AKRT004488 CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O>>C[C@@H]1O[C@@H](O[C@H]2C[C@](O)([C@@H](C)O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(O)cccc2C4=O)C[C@H](N)[C@@H]1O MNXR134719
AKRT006651 CC(O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O>>CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O RXN-16479