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Arenimycin B

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID b54ccbb6-a195-4575-b46c-084306e3764f
Taxonomy Benzenoids > Naphthacenes > Tetracenequinones
IUPAC Name methyl (6aR,14aS)-11-[[(2S,3R,4S,5R,6S)-5-[(2R,5S,6S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-4-hydroxy-3-methoxy-6-methyloxan-2-yl]amino]-1,8,14a-trihydroxy-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H48N2O15/c1-16-13-19-11-12-40(55-8)37(50)28-21(36(49)41(40,52)29(19)32(47)26(16)39(51)54-7)14-20-27(31(28)46)24(44)15-22(30(20)45)42-38-35(53-6)33(48)34(18(3)57-38)58-25-10-9-23(43(4)5)17(2)56-25/h13-15,17-18,23,25,33-35,38,42,46-48,52H,9-12H2,1-8H3/t17-,18-,23-,25+,33-,34-,35+,38-,40-,41+/m0/s1
InChI Key GKWSTXDESFGCFI-JCWQUROISA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C41H48N2O15
Molecular Weight 808.80 g/mol
Exact Mass 808.30546883 g/mol
Topological Polar Surface Area (TPSA) 237.00 Ų
XlogP 3.10
Atomic LogP (AlogP) 1.60
H-Bond Acceptor 17
H-Bond Donor 5
Rotatable Bonds 8

Synonyms

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methyl (6aR,14aS)-11-[[(2S,3R,4S,5R,6S)-5-[(2R,5S,6S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-4-hydroxy-3-methoxy-6-methyloxan-2-yl]amino]-1,8,14a-trihydroxy-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate
Methyl (3S,12R)-19-(((2S,3R,4S,5R,6S)-5-(((2R,5S,6S)-5-(dimethylamino)-6-methyloxan-2-yl)oxy)-4-hydroxy-3-methoxy-6-methyloxan-2-yl)amino)-3,5,15-trihydroxy-12-methoxy-7-methyl-2,13,17,20-tetraoxopentacyclo(12.8.0.0,.0,.0,)docosa-1(14),4(9),5,7,15,18,21-heptaene-6-carboxylic acid
Methyl (3S,12R)-19-{[(2S,3R,4S,5R,6S)-5-{[(2R,5S,6S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy}-4-hydroxy-3-methoxy-6-methyloxan-2-yl]amino}-3,5,15-trihydroxy-12-methoxy-7-methyl-2,13,17,20-tetraoxopentacyclo[12.8.0.0,.0,.0,]docosa-1(14),4(9),5,7,15,18,21-heptaene-6-carboxylic acid
methyl (6aR,14aS)-11-(((2S,3R,4S,5R,6S)-5-((2R,5S,6S)-5-(dimethylamino)-6-methyloxan-2-yl)oxy-4-hydroxy-3-methoxy-6-methyloxan-2-yl)amino)-1,8,14a-trihydroxy-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo(a)tetracene-2-carboxylate
RefChem:113831
SCHEMBL31038550
CHEBI:218365

2D Structure

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2D Structure of Arenimycin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5897 58.97%
Caco-2 - 0.8621 86.21%
Blood Brain Barrier - 0.9500 95.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.5877 58.77%
OATP2B1 inhibitior - 0.7045 70.45%
OATP1B1 inhibitior + 0.8197 81.97%
OATP1B3 inhibitior + 0.9323 93.23%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7643 76.43%
BSEP inhibitior + 0.9051 90.51%
P-glycoprotein inhibitior + 0.7664 76.64%
P-glycoprotein substrate + 0.7814 78.14%
CYP3A4 substrate + 0.7518 75.18%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8573 85.73%
CYP3A4 inhibition - 0.7735 77.35%
CYP2C9 inhibition - 0.7836 78.36%
CYP2C19 inhibition - 0.7465 74.65%
CYP2D6 inhibition - 0.9027 90.27%
CYP1A2 inhibition - 0.7980 79.80%
CYP2C8 inhibition + 0.7314 73.14%
CYP inhibitory promiscuity - 0.7083 70.83%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5894 58.94%
Eye corrosion - 0.9869 98.69%
Eye irritation - 0.9109 91.09%
Skin irritation - 0.7755 77.55%
Skin corrosion - 0.9256 92.56%
Ames mutagenesis - 0.5070 50.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7042 70.42%
Micronuclear + 0.7400 74.00%
Hepatotoxicity + 0.5875 58.75%
skin sensitisation - 0.8696 86.96%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.9060 90.60%
Acute Oral Toxicity (c) III 0.6131 61.31%
Estrogen receptor binding + 0.8594 85.94%
Androgen receptor binding + 0.7218 72.18%
Thyroid receptor binding + 0.5533 55.33%
Glucocorticoid receptor binding + 0.7891 78.91%
Aromatase binding + 0.7173 71.73%
PPAR gamma + 0.7916 79.16%
Honey bee toxicity - 0.7125 71.25%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9113 91.13%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.67% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.37% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 96.56% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.50% 89.00%
CHEMBL4302 P08183 P-glycoprotein 1 96.19% 92.98%
CHEMBL4072 P07858 Cathepsin B 95.25% 93.67%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 94.20% 91.07%
CHEMBL340 P08684 Cytochrome P450 3A4 93.81% 91.19%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 92.62% 96.21%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 91.78% 97.33%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 91.64% 85.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.37% 86.33%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 90.86% 96.67%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.63% 94.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.89% 95.89%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 89.71% 95.52%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.12% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.47% 100.00%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 88.23% 96.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.18% 96.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 87.80% 96.38%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.30% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.75% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.10% 97.14%
CHEMBL1841 P06241 Tyrosine-protein kinase FYN 85.07% 81.29%
CHEMBL3474 P14555 Phospholipase A2 group IIA 84.92% 94.05%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.49% 93.03%
CHEMBL4530 P00488 Coagulation factor XIII 84.34% 96.00%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 83.57% 95.64%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 82.03% 82.38%
CHEMBL5028 O14672 ADAM10 81.70% 97.50%
CHEMBL4040 P28482 MAP kinase ERK2 81.25% 83.82%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.23% 90.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.40% 99.17%
CHEMBL1871 P10275 Androgen Receptor 80.19% 96.43%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 139291857
LOTUS LTS0152474
wikiData Q105010413