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Geninthiocin A

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 fd2f55f0-9646-4631-98a2-c209d6e725dc
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name (14S,17Z,27S)-N-[3-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]-17-ethylidene-14-[(1R)-1-hydroxyethyl]-27-(2-hydroxypropan-2-yl)-33-methyl-24,30,37,40-tetramethylidene-12,15,22,25,28,35,38-heptaoxo-19,32,42-trioxa-9-thia-3,13,16,23,26,29,36,39,44,45,46,47-dodecazahexacyclo[39.2.1.18,11.118,21.131,34.02,7]heptatetraconta-1(43),2(7),3,5,8(47),10,18(46),20,31(45),33,41(44)-undecaene-4-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C50H49N15O15S/c1-12-27-48-61-30(16-79-48)41(72)54-21(5)39(70)65-35(50(10,11)77)45(76)57-23(7)47-64-33(25(9)80-47)44(75)55-20(4)38(69)56-22(6)46-60-29(15-78-46)34-26(49-62-31(17-81-49)42(73)63-32(24(8)66)43(74)59-27)13-14-28(58-34)40(71)53-19(3)37(68)52-18(2)36(51)67/h12-17,24,32,35,66,77H,2-7H2,1,8-11H3,(H2,51,67)(H,52,68)(H,53,71)(H,54,72)(H,55,75)(H,56,69)(H,57,76)(H,59,74)(H,63,73)(H,65,70)/b27-12-/t24-,32+,35-/m1/s1
InChI Key JNUIXQXFKIJDIV-AQJAKWKPSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C50H49N15O15S
Molecular Weight 1132.10 g/mol
Exact Mass 1131.32532709 g/mol
Topological Polar Surface Area (TPSA) 478.00 Ų
XlogP 1.20
Atomic LogP (AlogP) -0.21
H-Bond Acceptor 21
H-Bond Donor 12
Rotatable Bonds 7

Synonyms

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orb1692267
AKOS040756252
HY-135480

2D Structure

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2D Structure of Geninthiocin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7302 73.02%
Caco-2 - 0.8562 85.62%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.5146 51.46%
OATP2B1 inhibitior - 0.7170 71.70%
OATP1B1 inhibitior + 0.8319 83.19%
OATP1B3 inhibitior + 0.9380 93.80%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior + 0.9685 96.85%
P-glycoprotein inhibitior + 0.7432 74.32%
P-glycoprotein substrate + 0.8191 81.91%
CYP3A4 substrate + 0.7377 73.77%
CYP2C9 substrate - 0.6020 60.20%
CYP2D6 substrate - 0.8777 87.77%
CYP3A4 inhibition - 0.8277 82.77%
CYP2C9 inhibition - 0.7018 70.18%
CYP2C19 inhibition - 0.6886 68.86%
CYP2D6 inhibition - 0.9083 90.83%
CYP1A2 inhibition - 0.7042 70.42%
CYP2C8 inhibition + 0.8198 81.98%
CYP inhibitory promiscuity - 0.8167 81.67%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8225 82.25%
Carcinogenicity (trinary) Non-required 0.6098 60.98%
Eye corrosion - 0.9853 98.53%
Eye irritation - 0.8970 89.70%
Skin irritation - 0.7713 77.13%
Skin corrosion - 0.9268 92.68%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6510 65.10%
Micronuclear + 0.8900 89.00%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.8321 83.21%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.5562 55.62%
Acute Oral Toxicity (c) III 0.5699 56.99%
Estrogen receptor binding + 0.6464 64.64%
Androgen receptor binding + 0.7726 77.26%
Thyroid receptor binding + 0.7035 70.35%
Glucocorticoid receptor binding + 0.7077 70.77%
Aromatase binding + 0.7507 75.07%
PPAR gamma + 0.7377 73.77%
Honey bee toxicity - 0.6436 64.36%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 0.9004 90.04%

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
CHEMBL4040 P28482 MAP kinase ERK2 98.88% 83.82%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 97.77% 93.03%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.97% 91.11%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 95.40% 89.34%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 95.01% 99.23%
CHEMBL3401 O75469 Pregnane X receptor 92.95% 94.73%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 92.60% 96.38%
CHEMBL3384 Q16512 Protein kinase N1 92.49% 80.71%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 92.11% 88.42%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 91.90% 95.71%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.79% 90.71%
CHEMBL3038469 P24941 CDK2/Cyclin A 91.02% 91.38%
CHEMBL2581 P07339 Cathepsin D 90.66% 98.95%
CHEMBL2243 O00519 Anandamide amidohydrolase 90.44% 97.53%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 89.87% 87.67%
CHEMBL213 P08588 Beta-1 adrenergic receptor 89.50% 95.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.49% 95.56%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 89.27% 91.24%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.14% 96.47%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 87.77% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.04% 94.00%
CHEMBL5979 P05186 Alkaline phosphatase, tissue-nonspecific isozyme 86.87% 85.40%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.73% 94.45%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 86.56% 83.10%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.75% 92.88%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.70% 96.90%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.41% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.44% 85.14%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 83.55% 83.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.49% 96.09%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 82.95% 93.65%
CHEMBL1628481 P35414 Apelin receptor 81.81% 97.89%
CHEMBL2996 Q05655 Protein kinase C delta 81.28% 97.79%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.01% 93.56%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 80.60% 92.29%

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 16138787
LOTUS LTS0024732
wikiData Q105132130