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CID 138319225

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 548da22a-1caf-404b-a54c-5d3babc0208f
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Arginine and derivatives
IUPAC Name (2S)-5-(diaminomethylideneazaniumyl)-2-[[(2E,4E,6E,11R)-11-hydroxy-12-[(2R,4S,6S)-4-hydroxy-6-[[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]methyl]-3,3-dimethyloxan-2-yl]dodeca-2,4,6-trienoyl]amino]pentanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H61N5O10/c1-23-21-37(50-6,52-25(3)24(23)2)32(46)33(47)41-22-27-20-29(44)36(4,5)30(51-27)19-26(43)15-12-10-8-7-9-11-13-17-31(45)42-28(34(48)49)16-14-18-40-35(38)39/h7-9,11,13,17,24-30,32,43-44,46H,1,10,12,14-16,18-22H2,2-6H3,(H,41,47)(H,42,45)(H,48,49)(H4,38,39,40)/b8-7+,11-9+,17-13+/t24-,25-,26-,27+,28+,29+,30-,32-,37-/m1/s1
InChI Key SCSOGTFLRGRNKB-ONWQKTSHSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C37H61N5O10
Molecular Weight 735.90 g/mol
Exact Mass 735.44184316 g/mol
Topological Polar Surface Area (TPSA) 253.00 Ų
XlogP 2.00
Atomic LogP (AlogP) -1.69
H-Bond Acceptor 10
H-Bond Donor 8
Rotatable Bonds 20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of CID 138319225

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.8099 80.99%
Caco-2 - 0.8626 86.26%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.6675 66.75%
OATP2B1 inhibitior - 0.7180 71.80%
OATP1B1 inhibitior + 0.8256 82.56%
OATP1B3 inhibitior + 0.9328 93.28%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9628 96.28%
P-glycoprotein inhibitior + 0.7438 74.38%
P-glycoprotein substrate + 0.8244 82.44%
CYP3A4 substrate + 0.7363 73.63%
CYP2C9 substrate - 0.8081 80.81%
CYP2D6 substrate - 0.8729 87.29%
CYP3A4 inhibition - 0.8766 87.66%
CYP2C9 inhibition - 0.8088 80.88%
CYP2C19 inhibition - 0.7823 78.23%
CYP2D6 inhibition - 0.8844 88.44%
CYP1A2 inhibition - 0.8078 80.78%
CYP2C8 inhibition + 0.7282 72.82%
CYP inhibitory promiscuity - 0.9707 97.07%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.5295 52.95%
Eye corrosion - 0.9815 98.15%
Eye irritation - 0.9113 91.13%
Skin irritation - 0.7483 74.83%
Skin corrosion - 0.9163 91.63%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6645 66.45%
Micronuclear + 0.6800 68.00%
Hepatotoxicity + 0.5125 51.25%
skin sensitisation - 0.7971 79.71%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.7886 78.86%
Acute Oral Toxicity (c) III 0.5963 59.63%
Estrogen receptor binding + 0.8164 81.64%
Androgen receptor binding + 0.6314 63.14%
Thyroid receptor binding + 0.5780 57.80%
Glucocorticoid receptor binding + 0.7536 75.36%
Aromatase binding + 0.6408 64.08%
PPAR gamma + 0.7590 75.90%
Honey bee toxicity - 0.6236 62.36%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.7230 72.30%

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 99.45% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.28% 96.09%
CHEMBL2094135 Q96BI3 Gamma-secretase 96.30% 98.05%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.20% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.06% 99.17%
CHEMBL2581 P07339 Cathepsin D 93.84% 98.95%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.83% 93.56%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 92.94% 95.71%
CHEMBL340 P08684 Cytochrome P450 3A4 92.43% 91.19%
CHEMBL4227 P25090 Lipoxin A4 receptor 92.17% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.49% 97.09%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.32% 96.47%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.77% 89.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.18% 96.95%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 88.14% 95.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.09% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 88.04% 94.73%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.93% 92.94%
CHEMBL2514 O95665 Neurotensin receptor 2 87.26% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 87.00% 96.90%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.79% 95.56%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.78% 91.07%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 84.34% 97.47%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 83.44% 92.88%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 83.41% 95.83%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.97% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.64% 90.71%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.81% 97.14%
CHEMBL5251 Q06187 Tyrosine-protein kinase BTK 81.43% 98.51%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 81.34% 96.11%
CHEMBL2996 Q05655 Protein kinase C delta 81.28% 97.79%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.58% 94.33%

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 138319225
LOTUS LTS0088759
wikiData Q105250380