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(11S,14R,16S,24S)-23-acetyl-16-(2-methylbut-3-en-2-yl)-11-propan-2-yl-1,9,12,23-tetrazapentacyclo[12.10.0.03,8.016,24.017,22]tetracosa-3,5,7,17,19,21-hexaene-2,10,13-trione

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 ee6d1850-2c21-46a9-a05a-4f04c773707e
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name (11S,14R,16S,24S)-23-acetyl-16-(2-methylbut-3-en-2-yl)-11-propan-2-yl-1,9,12,23-tetrazapentacyclo[12.10.0.03,8.016,24.017,22]tetracosa-3,5,7,17,19,21-hexaene-2,10,13-trione
SMILES (Canonical) CC(C)C1C(=O)NC2=CC=CC=C2C(=O)N3C(CC4(C3N(C5=CC=CC=C54)C(=O)C)C(C)(C)C=C)C(=O)N1
SMILES (Isomeric) CC(C)[C@H]1C(=O)NC2=CC=CC=C2C(=O)N3[C@H](C[C@]4([C@@H]3N(C5=CC=CC=C54)C(=O)C)C(C)(C)C=C)C(=O)N1
InChI InChI=1S/C30H34N4O4/c1-7-29(5,6)30-16-23-25(36)32-24(17(2)3)26(37)31-21-14-10-8-12-19(21)27(38)34(23)28(30)33(18(4)35)22-15-11-9-13-20(22)30/h7-15,17,23-24,28H,1,16H2,2-6H3,(H,31,37)(H,32,36)/t23-,24+,28-,30+/m1/s1
InChI Key WHAGCGDAGYOTBE-VQNIMACBSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H34N4O4
Molecular Weight 514.60 g/mol
Exact Mass 514.25800558 g/mol
Topological Polar Surface Area (TPSA) 98.80 Ų
XlogP 4.30
Atomic LogP (AlogP) 3.84
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (11S,14R,16S,24S)-23-acetyl-16-(2-methylbut-3-en-2-yl)-11-propan-2-yl-1,9,12,23-tetrazapentacyclo[12.10.0.03,8.016,24.017,22]tetracosa-3,5,7,17,19,21-hexaene-2,10,13-trione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9810 98.10%
Caco-2 - 0.6561 65.61%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.5221 52.21%
OATP2B1 inhibitior - 0.8588 85.88%
OATP1B1 inhibitior + 0.8724 87.24%
OATP1B3 inhibitior + 0.9347 93.47%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.8714 87.14%
BSEP inhibitior + 0.9639 96.39%
P-glycoprotein inhibitior + 0.7610 76.10%
P-glycoprotein substrate + 0.6524 65.24%
CYP3A4 substrate + 0.6757 67.57%
CYP2C9 substrate + 0.6092 60.92%
CYP2D6 substrate - 0.8777 87.77%
CYP3A4 inhibition + 0.5279 52.79%
CYP2C9 inhibition - 0.5603 56.03%
CYP2C19 inhibition - 0.5465 54.65%
CYP2D6 inhibition - 0.8257 82.57%
CYP1A2 inhibition - 0.7305 73.05%
CYP2C8 inhibition + 0.4443 44.43%
CYP inhibitory promiscuity - 0.6190 61.90%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8000 80.00%
Carcinogenicity (trinary) Non-required 0.6060 60.60%
Eye corrosion - 0.9860 98.60%
Eye irritation - 0.9482 94.82%
Skin irritation - 0.7897 78.97%
Skin corrosion - 0.9361 93.61%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7486 74.86%
Micronuclear + 0.8100 81.00%
Hepatotoxicity + 0.5806 58.06%
skin sensitisation - 0.8638 86.38%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.8680 86.80%
Nephrotoxicity + 0.5323 53.23%
Acute Oral Toxicity (c) III 0.6153 61.53%
Estrogen receptor binding + 0.7031 70.31%
Androgen receptor binding + 0.7435 74.35%
Thyroid receptor binding + 0.6469 64.69%
Glucocorticoid receptor binding + 0.7515 75.15%
Aromatase binding + 0.5945 59.45%
PPAR gamma + 0.7365 73.65%
Honey bee toxicity - 0.7721 77.21%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9908 99.08%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.01% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.75% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.74% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.20% 95.56%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 92.70% 82.69%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.66% 97.25%
CHEMBL1937 Q92769 Histone deacetylase 2 91.24% 94.75%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.73% 96.47%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.36% 89.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 89.32% 95.71%
CHEMBL3524 P56524 Histone deacetylase 4 88.92% 92.97%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.68% 97.14%
CHEMBL299 P17252 Protein kinase C alpha 88.33% 98.03%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 87.14% 90.93%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.16% 93.03%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.37% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.79% 85.14%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 83.69% 94.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.26% 86.33%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.20% 100.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 81.61% 93.40%
CHEMBL4208 P20618 Proteasome component C5 81.27% 90.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.13% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.87% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 80.68% 91.19%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 49831387
LOTUS LTS0002551
wikiData Q105305185