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CID 22833752

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 de6830ad-ef54-42aa-a278-a8427a9bb105
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (2S,3S)-2-(dimethylamino)-N-[(2S)-1-[(3S,7S,13S,16E)-19-methoxy-8,14-dioxo-2-oxa-6,9,15-triazatetracyclo[16.3.1.03,7.09,13]docosa-1(22),16,18,20-tetraen-6-yl]-4-methyl-1-oxopentan-2-yl]-3-methylpentanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H49N5O6/c1-8-21(4)28(36(5)6)31(40)35-24(18-20(2)3)32(41)38-17-14-27-29(38)33(42)37-16-9-10-25(37)30(39)34-15-13-22-19-23(44-27)11-12-26(22)43-7/h11-13,15,19-21,24-25,27-29H,8-10,14,16-18H2,1-7H3,(H,34,39)(H,35,40)/b15-13+/t21-,24-,25-,27-,28-,29-/m0/s1
InChI Key VAHCKYCWBHVBKK-PQBSJJOMSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C33H49N5O6
Molecular Weight 611.80 g/mol
Exact Mass 611.36828430 g/mol
Topological Polar Surface Area (TPSA) 121.00 Ų
XlogP 4.00
Atomic LogP (AlogP) 2.64
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of CID 22833752

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9768 97.68%
Caco-2 - 0.7754 77.54%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.5358 53.58%
OATP2B1 inhibitior + 0.7187 71.87%
OATP1B1 inhibitior + 0.8503 85.03%
OATP1B3 inhibitior + 0.9144 91.44%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9809 98.09%
P-glycoprotein inhibitior + 0.8580 85.80%
P-glycoprotein substrate + 0.8497 84.97%
CYP3A4 substrate + 0.7166 71.66%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7357 73.57%
CYP3A4 inhibition - 0.5075 50.75%
CYP2C9 inhibition - 0.8373 83.73%
CYP2C19 inhibition - 0.7521 75.21%
CYP2D6 inhibition - 0.8486 84.86%
CYP1A2 inhibition - 0.8764 87.64%
CYP2C8 inhibition + 0.5647 56.47%
CYP inhibitory promiscuity - 0.8397 83.97%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.5788 57.88%
Eye corrosion - 0.9884 98.84%
Eye irritation - 0.9447 94.47%
Skin irritation - 0.7964 79.64%
Skin corrosion - 0.9259 92.59%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6782 67.82%
Micronuclear + 0.7000 70.00%
Hepatotoxicity + 0.6552 65.52%
skin sensitisation - 0.8832 88.32%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.8203 82.03%
Acute Oral Toxicity (c) III 0.6665 66.65%
Estrogen receptor binding + 0.7420 74.20%
Androgen receptor binding + 0.7419 74.19%
Thyroid receptor binding + 0.5645 56.45%
Glucocorticoid receptor binding + 0.6806 68.06%
Aromatase binding + 0.5679 56.79%
PPAR gamma + 0.7275 72.75%
Honey bee toxicity - 0.7889 78.89%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.8651 86.51%

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
CHEMBL2581 P07339 Cathepsin D 99.41% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.22% 96.09%
CHEMBL3837 P07711 Cathepsin L 99.21% 96.61%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.42% 85.14%
CHEMBL204 P00734 Thrombin 93.06% 96.01%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 92.87% 97.14%
CHEMBL4208 P20618 Proteasome component C5 92.69% 90.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.75% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.67% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.63% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.48% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.47% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.27% 90.71%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 89.87% 98.33%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 89.18% 96.21%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.14% 93.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.59% 91.11%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 85.96% 82.38%
CHEMBL2413 P32246 C-C chemokine receptor type 1 85.24% 89.50%
CHEMBL340 P08684 Cytochrome P450 3A4 85.19% 91.19%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.93% 97.25%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.45% 90.08%
CHEMBL4073 P09237 Matrix metalloproteinase 7 82.35% 97.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.17% 89.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.90% 93.03%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.56% 95.89%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 81.49% 97.64%
CHEMBL3524 P56524 Histone deacetylase 4 81.44% 92.97%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.28% 92.88%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 80.79% 90.95%

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 22833752
LOTUS LTS0150575
wikiData Q105282714