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(6S,9S,12S,15S,16R)-12-butan-2-yl-8,11,14-trioxo-15-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]-9,16-di(propan-2-yl)-2,7,10,13-tetrazatricyclo[15.3.1.04,20]henicosa-1(20),3,17(21),18-tetraene-6-carboxylic acid

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 00916d88-3da9-4795-bb8f-7585d96aeff1
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name (6S,9S,12S,15S,16R)-12-butan-2-yl-8,11,14-trioxo-15-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]-9,16-di(propan-2-yl)-2,7,10,13-tetrazatricyclo[15.3.1.04,20]henicosa-1(20),3,17(21),18-tetraene-6-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H46N6O7/c1-7-17(6)27-31(43)37-26(16(4)5)30(42)36-23(33(45)46)13-19-14-34-22-12-18(8-9-20(19)22)25(15(2)3)28(32(44)38-27)39-29(41)21-10-11-24(40)35-21/h8-9,12,14-17,21,23,25-28,34H,7,10-11,13H2,1-6H3,(H,35,40)(H,36,42)(H,37,43)(H,38,44)(H,39,41)(H,45,46)/t17?,21-,23-,25+,26-,27-,28-/m0/s1
InChI Key UZOLEYGIZGZREX-QEYOAQRDSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C33H46N6O7
Molecular Weight 638.80 g/mol
Exact Mass 638.34279783 g/mol
Topological Polar Surface Area (TPSA) 199.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 1.47
H-Bond Acceptor 6
H-Bond Donor 7
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (6S,9S,12S,15S,16R)-12-butan-2-yl-8,11,14-trioxo-15-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]-9,16-di(propan-2-yl)-2,7,10,13-tetrazatricyclo[15.3.1.04,20]henicosa-1(20),3,17(21),18-tetraene-6-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9203 92.03%
Caco-2 - 0.8564 85.64%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.5857 58.57%
OATP2B1 inhibitior - 0.5763 57.63%
OATP1B1 inhibitior + 0.8468 84.68%
OATP1B3 inhibitior + 0.9281 92.81%
MATE1 inhibitior - 0.8209 82.09%
OCT2 inhibitior - 0.9572 95.72%
BSEP inhibitior + 0.9358 93.58%
P-glycoprotein inhibitior + 0.7284 72.84%
P-glycoprotein substrate + 0.7792 77.92%
CYP3A4 substrate + 0.6590 65.90%
CYP2C9 substrate - 0.7908 79.08%
CYP2D6 substrate - 0.8507 85.07%
CYP3A4 inhibition - 0.9223 92.23%
CYP2C9 inhibition - 0.8816 88.16%
CYP2C19 inhibition - 0.8404 84.04%
CYP2D6 inhibition - 0.9424 94.24%
CYP1A2 inhibition - 0.8940 89.40%
CYP2C8 inhibition + 0.5547 55.47%
CYP inhibitory promiscuity - 0.8940 89.40%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.6728 67.28%
Eye corrosion - 0.9915 99.15%
Eye irritation - 0.9387 93.87%
Skin irritation - 0.8093 80.93%
Skin corrosion - 0.9363 93.63%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6881 68.81%
Micronuclear + 0.7800 78.00%
Hepatotoxicity - 0.5072 50.72%
skin sensitisation - 0.8747 87.47%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.9218 92.18%
Acute Oral Toxicity (c) III 0.6241 62.41%
Estrogen receptor binding + 0.7851 78.51%
Androgen receptor binding + 0.5791 57.91%
Thyroid receptor binding + 0.6014 60.14%
Glucocorticoid receptor binding + 0.7121 71.21%
Aromatase binding + 0.6524 65.24%
PPAR gamma + 0.7444 74.44%
Honey bee toxicity - 0.8346 83.46%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.8440 84.40%

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 98.79% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.37% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.37% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.63% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.72% 97.09%
CHEMBL4040 P28482 MAP kinase ERK2 93.78% 83.82%
CHEMBL213 P08588 Beta-1 adrenergic receptor 91.31% 95.56%
CHEMBL255 P29275 Adenosine A2b receptor 88.72% 98.59%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.21% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 88.12% 94.75%
CHEMBL2535 P11166 Glucose transporter 87.52% 98.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.08% 95.89%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 86.35% 95.71%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 86.14% 83.10%
CHEMBL202 P00374 Dihydrofolate reductase 86.13% 89.92%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 85.96% 90.71%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.67% 96.47%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.27% 89.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.90% 90.08%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 84.41% 97.64%
CHEMBL4208 P20618 Proteasome component C5 83.80% 90.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.71% 90.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.34% 99.17%
CHEMBL3310 Q96DB2 Histone deacetylase 11 82.91% 88.56%
CHEMBL217 P14416 Dopamine D2 receptor 82.87% 95.62%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.54% 92.62%
CHEMBL3192 Q9BY41 Histone deacetylase 8 81.84% 93.99%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 81.15% 89.62%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.10% 89.50%

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 101027658
LOTUS LTS0247090
wikiData Q105282372