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Arenimycin

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 1cbdbed8-eeba-44ff-9b07-7104aff06307
Taxonomy Benzenoids > Naphthacenes > Tetracenequinones
IUPAC Name methyl (6aR,14aS)-11-[[(2S,3R,4S,5R,6S)-4,5-dihydroxy-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/C33H33NO14/c1-11-8-13-6-7-32(47-5)29(42)20-15(28(41)33(32,44)21(13)25(39)18(11)31(43)46-4)9-14-19(24(20)38)17(35)10-16(23(14)37)34-30-27(45-3)26(40)22(36)12(2)48-30/h8-10,12,22,26-27,30,34,36,38-40,44H,6-7H2,1-5H3/t12-,22-,26-,27+,30-,32-,33+/m0/s1
InChI Key VACDYOFFZQTSPN-HAKWYHDRSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C33H33NO14
Molecular Weight 667.60 g/mol
Exact Mass 667.19010473 g/mol
Topological Polar Surface Area (TPSA) 235.00 Ų
XlogP 1.50
Atomic LogP (AlogP) 0.13
H-Bond Acceptor 15
H-Bond Donor 6
Rotatable Bonds 5

Synonyms

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RefChem:916141
methyl (6aR,14aS)-11-(((2S,3R,4R,5R,6S)-4,5-dihydroxy-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
CHEBI:219769
methyl (6aR,14aS)-11-[[(2S,3R,4S,5R,6S)-4,5-dihydroxy-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

2D Structure

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2D Structure of Arenimycin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5818 58.18%
Caco-2 - 0.8603 86.03%
Blood Brain Barrier - 0.9250 92.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.4970 49.70%
OATP2B1 inhibitior - 0.5591 55.91%
OATP1B1 inhibitior + 0.8158 81.58%
OATP1B3 inhibitior + 0.9372 93.72%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8143 81.43%
BSEP inhibitior + 0.7005 70.05%
P-glycoprotein inhibitior + 0.7163 71.63%
P-glycoprotein substrate + 0.7011 70.11%
CYP3A4 substrate + 0.7354 73.54%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8773 87.73%
CYP3A4 inhibition - 0.8889 88.89%
CYP2C9 inhibition - 0.7994 79.94%
CYP2C19 inhibition - 0.7718 77.18%
CYP2D6 inhibition - 0.9277 92.77%
CYP1A2 inhibition - 0.7434 74.34%
CYP2C8 inhibition + 0.6892 68.92%
CYP inhibitory promiscuity - 0.6798 67.98%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5812 58.12%
Eye corrosion - 0.9883 98.83%
Eye irritation - 0.9186 91.86%
Skin irritation - 0.7807 78.07%
Skin corrosion - 0.9301 93.01%
Ames mutagenesis + 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7012 70.12%
Micronuclear + 0.7600 76.00%
Hepatotoxicity + 0.5324 53.24%
skin sensitisation - 0.8655 86.55%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.9190 91.90%
Acute Oral Toxicity (c) III 0.5462 54.62%
Estrogen receptor binding + 0.7912 79.12%
Androgen receptor binding + 0.6911 69.11%
Thyroid receptor binding + 0.5458 54.58%
Glucocorticoid receptor binding + 0.7170 71.70%
Aromatase binding + 0.6842 68.42%
PPAR gamma + 0.6734 67.34%
Honey bee toxicity - 0.7730 77.30%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9173 91.73%

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 99.55% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.12% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 96.00% 99.23%
CHEMBL2581 P07339 Cathepsin D 95.97% 98.95%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 95.27% 91.07%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 92.98% 96.38%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.38% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.18% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 90.41% 91.19%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 90.37% 96.00%
CHEMBL4072 P07858 Cathepsin B 90.33% 93.67%
CHEMBL4302 P08183 P-glycoprotein 1 90.09% 92.98%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 89.62% 96.67%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 88.36% 97.33%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 87.47% 82.38%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.04% 90.71%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 86.12% 95.52%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.92% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.88% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.84% 100.00%
CHEMBL1951 P21397 Monoamine oxidase A 84.29% 91.49%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.17% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.90% 96.09%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 83.85% 85.11%
CHEMBL4530 P00488 Coagulation factor XIII 83.02% 96.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.65% 96.21%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.78% 93.03%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.79% 95.89%

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 139588798
LOTUS LTS0233560
wikiData Q105282621