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Warkmycin

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 bd709c46-5865-4e40-8132-58ca0584bafa
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name [(1S,4R,4aS,5S,6S,12bS)-4-acetyloxy-1-[(2R,4R,5R,6S)-5-carbamoyloxy-4-methoxy-6-methyloxan-2-yl]oxy-4a,6,8,12b-tetrahydroxy-9-[(2R,4R,5R,6R)-5-hydroxy-4-[(2S,4S,5R,6R)-4-hydroxy-5-[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-4,6-dimethyloxan-2-yl]oxy-6-methyloxan-2-yl]-3-methyl-7,12-dioxo-1,4,5,6-tetrahydrobenzo[a]anthracen-5-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C50H67NO23/c1-18-14-31(72-33-16-30(64-9)43(21(4)67-33)74-47(51)60)49(62)37-36(42(59)46(70-24(7)53)50(49,63)44(18)69-23(6)52)41(58)35-26(40(37)57)11-10-25(39(35)56)28-15-29(38(55)20(3)65-28)71-34-17-48(8,61)45(22(5)68-34)73-32-13-12-27(54)19(2)66-32/h10-11,14,19-22,27-34,38,42-46,54-56,59,61-63H,12-13,15-17H2,1-9H3,(H2,51,60)/t19-,20-,21+,22-,27+,28-,29-,30-,31+,32+,33-,34+,38-,42+,43-,44-,45-,46+,48+,49-,50+/m1/s1
InChI Key GCXASLJTVIGYQE-RZXNCXFJSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C50H67NO23
Molecular Weight 1050.10 g/mol
Exact Mass 1049.41038738 g/mol
Topological Polar Surface Area (TPSA) 355.00 Ų
XlogP -1.50
Atomic LogP (AlogP) 0.48
H-Bond Acceptor 23
H-Bond Donor 8
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Warkmycin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9441 94.41%
Caco-2 - 0.8635 86.35%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.4807 48.07%
OATP2B1 inhibitior - 0.8644 86.44%
OATP1B1 inhibitior + 0.8176 81.76%
OATP1B3 inhibitior + 0.9228 92.28%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9072 90.72%
BSEP inhibitior + 0.9540 95.40%
P-glycoprotein inhibitior + 0.7471 74.71%
P-glycoprotein substrate + 0.8480 84.80%
CYP3A4 substrate + 0.7531 75.31%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8761 87.61%
CYP3A4 inhibition - 0.8422 84.22%
CYP2C9 inhibition - 0.7118 71.18%
CYP2C19 inhibition - 0.7303 73.03%
CYP2D6 inhibition - 0.8983 89.83%
CYP1A2 inhibition - 0.6961 69.61%
CYP2C8 inhibition + 0.7942 79.42%
CYP inhibitory promiscuity - 0.8968 89.68%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5011 50.11%
Eye corrosion - 0.9856 98.56%
Eye irritation - 0.9001 90.01%
Skin irritation - 0.7430 74.30%
Skin corrosion - 0.9205 92.05%
Ames mutagenesis + 0.5630 56.30%
Human Ether-a-go-go-Related Gene inhibition + 0.7597 75.97%
Micronuclear + 0.6400 64.00%
Hepatotoxicity + 0.5875 58.75%
skin sensitisation - 0.8425 84.25%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity + 0.6449 64.49%
Acute Oral Toxicity (c) II 0.3875 38.75%
Estrogen receptor binding + 0.8186 81.86%
Androgen receptor binding + 0.7614 76.14%
Thyroid receptor binding + 0.6847 68.47%
Glucocorticoid receptor binding + 0.8132 81.32%
Aromatase binding + 0.6398 63.98%
PPAR gamma + 0.8405 84.05%
Honey bee toxicity - 0.6345 63.45%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9742 97.42%

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 99.04% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.92% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.56% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.55% 85.14%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 96.34% 96.21%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.39% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.23% 96.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 95.13% 95.89%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 93.15% 96.38%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.64% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.60% 99.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.86% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.33% 95.56%
CHEMBL241 Q14432 Phosphodiesterase 3A 91.05% 92.94%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 90.98% 96.95%
CHEMBL1951 P21397 Monoamine oxidase A 88.99% 91.49%
CHEMBL340 P08684 Cytochrome P450 3A4 88.36% 91.19%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.46% 96.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 87.35% 93.03%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.97% 94.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.52% 94.00%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 85.14% 83.10%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 84.89% 96.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.42% 86.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.39% 97.14%
CHEMBL3922 P50579 Methionine aminopeptidase 2 84.06% 97.28%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.58% 91.24%
CHEMBL4208 P20618 Proteasome component C5 83.28% 90.00%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 83.20% 96.67%
CHEMBL2056 P21728 Dopamine D1 receptor 83.00% 91.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.49% 93.04%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.11% 91.07%

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 102132692
LOTUS LTS0037763
wikiData Q77370107