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10-[(4-Hydroxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-(4-phenylbut-3-en-2-yl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone

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 02e1eab3-c085-4fda-9f67-0bceebf9c442
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name 10-[(4-hydroxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-(4-phenylbut-3-en-2-yl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone
SMILES (Canonical) CC1CNC(=O)C(NC(=O)C=CCC(OC(=O)C(OC1=O)CC(C)C)C(C)C=CC2=CC=CC=C2)CC3=CC=C(C=C3)O
SMILES (Isomeric) CC1CNC(=O)C(NC(=O)C=CCC(OC(=O)C(OC1=O)CC(C)C)C(C)C=CC2=CC=CC=C2)CC3=CC=C(C=C3)O
InChI InChI=1S/C34H42N2O7/c1-22(2)19-30-34(41)42-29(23(3)13-14-25-9-6-5-7-10-25)11-8-12-31(38)36-28(20-26-15-17-27(37)18-16-26)32(39)35-21-24(4)33(40)43-30/h5-10,12-18,22-24,28-30,37H,11,19-21H2,1-4H3,(H,35,39)(H,36,38)
InChI Key MPPCENBEKXDXSB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H42N2O7
Molecular Weight 590.70 g/mol
Exact Mass 590.29920168 g/mol
Topological Polar Surface Area (TPSA) 131.00 Ų
XlogP 6.10
Atomic LogP (AlogP) 4.35
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 10-[(4-Hydroxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-(4-phenylbut-3-en-2-yl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8500 85.00%
Caco-2 - 0.8137 81.37%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.6374 63.74%
OATP2B1 inhibitior - 0.7049 70.49%
OATP1B1 inhibitior + 0.8090 80.90%
OATP1B3 inhibitior + 0.9204 92.04%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9808 98.08%
P-glycoprotein inhibitior + 0.8838 88.38%
P-glycoprotein substrate + 0.7835 78.35%
CYP3A4 substrate + 0.6778 67.78%
CYP2C9 substrate - 0.6150 61.50%
CYP2D6 substrate - 0.8885 88.85%
CYP3A4 inhibition - 0.8546 85.46%
CYP2C9 inhibition - 0.9030 90.30%
CYP2C19 inhibition - 0.8584 85.84%
CYP2D6 inhibition - 0.8937 89.37%
CYP1A2 inhibition - 0.9446 94.46%
CYP2C8 inhibition + 0.7726 77.26%
CYP inhibitory promiscuity - 0.9440 94.40%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8200 82.00%
Carcinogenicity (trinary) Non-required 0.6164 61.64%
Eye corrosion - 0.9919 99.19%
Eye irritation - 0.9469 94.69%
Skin irritation - 0.7775 77.75%
Skin corrosion - 0.9393 93.93%
Ames mutagenesis - 0.6891 68.91%
Human Ether-a-go-go-Related Gene inhibition + 0.7144 71.44%
Micronuclear + 0.7500 75.00%
Hepatotoxicity - 0.5324 53.24%
skin sensitisation - 0.8660 86.60%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity + 0.4574 45.74%
Acute Oral Toxicity (c) III 0.6458 64.58%
Estrogen receptor binding + 0.7442 74.42%
Androgen receptor binding + 0.7605 76.05%
Thyroid receptor binding + 0.5845 58.45%
Glucocorticoid receptor binding + 0.7587 75.87%
Aromatase binding - 0.5586 55.86%
PPAR gamma + 0.8003 80.03%
Honey bee toxicity - 0.7474 74.74%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 0.9477 94.77%

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 98.07% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.00% 91.11%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 97.17% 89.67%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 95.11% 89.44%
CHEMBL3192 Q9BY41 Histone deacetylase 8 93.87% 93.99%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.03% 96.09%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 93.03% 91.71%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 92.61% 93.10%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.42% 90.08%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.06% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 88.87% 94.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.79% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.60% 85.14%
CHEMBL3310 Q96DB2 Histone deacetylase 11 88.55% 88.56%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 87.66% 90.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.72% 97.09%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.51% 95.50%
CHEMBL3401 O75469 Pregnane X receptor 85.88% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.07% 89.00%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 84.47% 97.64%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 84.29% 94.62%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 83.77% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.05% 99.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.96% 93.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.62% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.49% 94.45%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.95% 96.47%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.66% 99.15%

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 73836071
LOTUS LTS0108129
wikiData Q105169657