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Jbir-84

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 95d85c34-b1ee-4a70-9eaf-fbb8651b4d7d
Taxonomy Organoheterocyclic compounds > Pyridines and derivatives > Pyridinecarboxylic acids and derivatives
IUPAC Name N-(3-amino-3-oxoprop-1-en-2-yl)-9,12,19,23,26-pentamethyl-14,21,28,31-tetraoxo-29-propan-2-yl-10,24-dioxa-17,34-dithia-6,13,20,27,30,35,36,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,11(38),15,18(37),22,25(36),32-undecaene-5-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H39N11O8S2/c1-13(2)24-32(53)41-16(5)35-48-26(19(8)56-35)33(54)42-17(6)36-44-22(11-57-36)30(51)40-15(4)34-47-25(18(7)55-34)27-20(37-45-23(12-58-37)31(52)46-24)9-10-21(43-27)29(50)39-14(3)28(38)49/h9-13,15-17,24H,3H2,1-2,4-8H3,(H2,38,49)(H,39,50)(H,40,51)(H,41,53)(H,42,54)(H,46,52)
InChI Key LPJXXPVIXZIWMU-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C37H39N11O8S2
Molecular Weight 829.90 g/mol
Exact Mass 829.24244959 g/mol
Topological Polar Surface Area (TPSA) 336.00 Ų
XlogP 2.50
Atomic LogP (AlogP) 3.58
H-Bond Acceptor 15
H-Bond Donor 6
Rotatable Bonds 4

Synonyms

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RefChem:923928
CHEBI:221654
N-(3-amino-3-oxoprop-1-en-2-yl)-9,12,19,23,26-pentamethyl-14,21,28,31-tetraoxo-29-propan-2-yl-10,24-dioxa-17,34-dithia-6,13,20,27,30,35,36,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,11(38),15,18(37),22,25(36),32-undecaene-5-carboxamide

2D Structure

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2D Structure of Jbir-84

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9189 91.89%
Caco-2 - 0.8601 86.01%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.5773 57.73%
OATP2B1 inhibitior + 0.5731 57.31%
OATP1B1 inhibitior + 0.8653 86.53%
OATP1B3 inhibitior + 0.9393 93.93%
MATE1 inhibitior - 0.9223 92.23%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior + 0.8753 87.53%
P-glycoprotein inhibitior + 0.7576 75.76%
P-glycoprotein substrate + 0.7859 78.59%
CYP3A4 substrate + 0.6874 68.74%
CYP2C9 substrate + 0.5953 59.53%
CYP2D6 substrate - 0.8892 88.92%
CYP3A4 inhibition - 0.7401 74.01%
CYP2C9 inhibition - 0.6711 67.11%
CYP2C19 inhibition - 0.6396 63.96%
CYP2D6 inhibition - 0.9064 90.64%
CYP1A2 inhibition - 0.5680 56.80%
CYP2C8 inhibition + 0.7037 70.37%
CYP inhibitory promiscuity - 0.7917 79.17%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8925 89.25%
Carcinogenicity (trinary) Non-required 0.5813 58.13%
Eye corrosion - 0.9850 98.50%
Eye irritation - 0.9064 90.64%
Skin irritation - 0.7846 78.46%
Skin corrosion - 0.9341 93.41%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8031 80.31%
Micronuclear + 0.8900 89.00%
Hepatotoxicity + 0.5821 58.21%
skin sensitisation - 0.8531 85.31%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.6111 61.11%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.7285 72.85%
Acute Oral Toxicity (c) III 0.5961 59.61%
Estrogen receptor binding + 0.7738 77.38%
Androgen receptor binding + 0.7430 74.30%
Thyroid receptor binding + 0.6288 62.88%
Glucocorticoid receptor binding + 0.6594 65.94%
Aromatase binding + 0.6881 68.81%
PPAR gamma + 0.7298 72.98%
Honey bee toxicity - 0.7207 72.07%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.8944 89.44%

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
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 97.60% 93.03%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 95.93% 81.11%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 95.21% 96.21%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 93.15% 87.67%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 92.64% 95.71%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 92.59% 89.34%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.81% 99.23%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 91.69% 83.10%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.56% 96.09%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 91.50% 95.64%
CHEMBL2581 P07339 Cathepsin D 90.95% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.40% 94.00%
CHEMBL3401 O75469 Pregnane X receptor 88.79% 94.73%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.61% 91.11%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.36% 90.71%
CHEMBL213 P08588 Beta-1 adrenergic receptor 86.76% 95.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.64% 95.56%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 84.16% 96.67%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.79% 96.47%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 83.41% 97.47%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.16% 91.24%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.28% 95.50%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 82.21% 99.15%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.43% 93.56%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 81.29% 88.42%
CHEMBL3384 Q16512 Protein kinase N1 81.23% 80.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.90% 86.33%

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 75237447
LOTUS LTS0270576
wikiData Q104171183