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15-Methyl-4-(15-methyl-11-oxo-6-azatetracyclo[8.6.0.01,6.02,13]hexadec-4-en-4-yl)-6-azatetracyclo[8.6.0.01,6.02,13]hexadec-3-ene-5,11-dione

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 b5374a59-4c90-4845-bb71-415db41e6175
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name 15-methyl-4-(15-methyl-11-oxo-6-azatetracyclo[8.6.0.01,6.02,13]hexadec-4-en-4-yl)-6-azatetracyclo[8.6.0.01,6.02,13]hexadec-3-ene-5,11-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H42N2O3/c1-18-9-20-12-28(35)24-5-3-7-33-17-22(11-26(20)31(24,33)15-18)23-14-27-21-10-19(2)16-32(27)25(29(36)13-21)6-4-8-34(32)30(23)37/h14,17-21,24-27H,3-13,15-16H2,1-2H3
InChI Key WIKLMEPVJASSRU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H42N2O3
Molecular Weight 502.70 g/mol
Exact Mass 502.31954321 g/mol
Topological Polar Surface Area (TPSA) 57.70 Ų
XlogP 3.70
Atomic LogP (AlogP) 4.91
H-Bond Acceptor 4
H-Bond Donor 0
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 15-Methyl-4-(15-methyl-11-oxo-6-azatetracyclo[8.6.0.01,6.02,13]hexadec-4-en-4-yl)-6-azatetracyclo[8.6.0.01,6.02,13]hexadec-3-ene-5,11-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9763 97.63%
Caco-2 - 0.6453 64.53%
Blood Brain Barrier + 0.8830 88.30%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.8603 86.03%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8622 86.22%
OATP1B3 inhibitior + 0.9424 94.24%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior + 0.5678 56.78%
BSEP inhibitior + 0.8711 87.11%
P-glycoprotein inhibitior + 0.6879 68.79%
P-glycoprotein substrate + 0.5724 57.24%
CYP3A4 substrate + 0.6540 65.40%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8066 80.66%
CYP3A4 inhibition - 0.6406 64.06%
CYP2C9 inhibition - 0.6263 62.63%
CYP2C19 inhibition - 0.6816 68.16%
CYP2D6 inhibition - 0.9254 92.54%
CYP1A2 inhibition - 0.7207 72.07%
CYP2C8 inhibition - 0.6701 67.01%
CYP inhibitory promiscuity - 0.6480 64.80%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.5088 50.88%
Eye corrosion - 0.9848 98.48%
Eye irritation - 0.9245 92.45%
Skin irritation - 0.7652 76.52%
Skin corrosion - 0.9084 90.84%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3948 39.48%
Micronuclear + 0.5300 53.00%
Hepatotoxicity + 0.6500 65.00%
skin sensitisation - 0.8369 83.69%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity + 0.4767 47.67%
Acute Oral Toxicity (c) III 0.6502 65.02%
Estrogen receptor binding + 0.7936 79.36%
Androgen receptor binding + 0.7370 73.70%
Thyroid receptor binding - 0.5632 56.32%
Glucocorticoid receptor binding + 0.6456 64.56%
Aromatase binding + 0.5588 55.88%
PPAR gamma + 0.6295 62.95%
Honey bee toxicity - 0.8266 82.66%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.8200 82.00%
Fish aquatic toxicity + 0.6992 69.92%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.74% 85.14%
CHEMBL2581 P07339 Cathepsin D 92.10% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.31% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.23% 96.09%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 89.97% 86.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.59% 97.09%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 87.38% 93.04%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.92% 95.89%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.29% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.01% 100.00%
CHEMBL4208 P20618 Proteasome component C5 86.01% 90.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.99% 99.23%
CHEMBL1871 P10275 Androgen Receptor 85.88% 96.43%
CHEMBL1978 P11511 Cytochrome P450 19A1 85.46% 91.76%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.72% 86.33%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.64% 93.03%
CHEMBL217 P14416 Dopamine D2 receptor 83.80% 95.62%
CHEMBL5255 O00206 Toll-like receptor 4 82.68% 92.50%
CHEMBL3012 Q13946 Phosphodiesterase 7A 82.38% 99.29%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.36% 92.94%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.86% 97.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.63% 89.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.37% 93.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 81.28% 93.40%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 80.72% 94.78%
CHEMBL3524 P56524 Histone deacetylase 4 80.50% 92.97%

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 162981687
LOTUS LTS0034602
wikiData Q105306299