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Warkmycin CS2

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 d0957998-fe20-4c95-8ca7-7a469f020287
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name [(1S,4R,4aS,5S,6S,12bS)-4-acetyloxy-9-[(2R,4R,5R,6R)-4-[(2S,4S,5R,6R)-5-[(2S,5S,6R)-5-carbamoyloxy-6-methyloxan-2-yl]oxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]-4a,6,8,12b-tetrahydroxy-1-[(2R,4R,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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(73-33-16-29(64-9)38(54)21(4)67-33)49(62)37-36(43(59)46(70-24(7)53)50(49,63)44(18)69-23(6)52)42(58)35-26(41(37)57)11-10-25(40(35)56)28-15-30(39(55)20(3)65-28)71-34-17-48(8,61)45(22(5)68-34)74-32-13-12-27(19(2)66-32)72-47(51)60/h10-11,14,19-22,27-34,38-39,43-46,54-56,59,61-63H,12-13,15-17H2,1-9H3,(H2,51,60)/t19-,20-,21+,22-,27+,28-,29-,30-,31+,32+,33-,34+,38-,39-,43+,44-,45-,46+,48+,49-,50+/m1/s1
InChI Key LNDXRPIAVUVECK-VQVSLIPMSA-N
Popularity 2 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 CS2

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 - 0.8637 86.37%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.4807 48.07%
OATP2B1 inhibitior - 0.8662 86.62%
OATP1B1 inhibitior + 0.8258 82.58%
OATP1B3 inhibitior + 0.9228 92.28%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9072 90.72%
BSEP inhibitior + 0.9546 95.46%
P-glycoprotein inhibitior + 0.7458 74.58%
P-glycoprotein substrate + 0.8409 84.09%
CYP3A4 substrate + 0.7512 75.12%
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 + 0.7932 79.32%
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 - 0.8997 89.97%
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 + 0.7247 72.47%
Micronuclear + 0.6400 64.00%
Hepatotoxicity + 0.5750 57.50%
skin sensitisation - 0.8425 84.25%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity + 0.6428 64.28%
Acute Oral Toxicity (c) II 0.3875 38.75%
Estrogen receptor binding + 0.8071 80.71%
Androgen receptor binding + 0.7604 76.04%
Thyroid receptor binding + 0.6519 65.19%
Glucocorticoid receptor binding + 0.8062 80.62%
Aromatase binding + 0.6323 63.23%
PPAR gamma + 0.8291 82.91%
Honey bee toxicity - 0.6315 63.15%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5300 53.00%
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 98.68% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.03% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.50% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.97% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 94.92% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.68% 89.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 94.52% 96.38%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 93.02% 96.21%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.52% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 92.43% 92.94%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.17% 99.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.09% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.34% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.96% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.28% 97.25%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.99% 96.95%
CHEMBL340 P08684 Cytochrome P450 3A4 87.13% 91.19%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.40% 94.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.10% 93.03%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.91% 94.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.68% 96.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.13% 97.14%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 83.78% 83.10%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.04% 91.24%
CHEMBL2996 Q05655 Protein kinase C delta 83.00% 97.79%
CHEMBL2056 P21728 Dopamine D1 receptor 82.69% 91.00%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 82.67% 96.00%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 82.31% 96.67%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.68% 93.04%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.55% 97.28%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.13% 97.33%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 80.07% 90.93%

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 145720593
LOTUS LTS0125000
wikiData Q105154279