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16-Methyl-4-(16-methyl-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadec-2(7)-en-5-yl)-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene

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 fb8602e0-ce66-410b-b017-43c14ee51299
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name 16-methyl-4-(16-methyl-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadec-2(7)-en-5-yl)-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
SMILES (Canonical) CC1CC2CC3=C(CCC(N3)C4=CC5=C(CC6CC(CC57C6CCCN7)C)N=C4)C8(C1)C2CCCN8
SMILES (Isomeric) CC1CC2CC3=C(CCC(N3)C4=CC5=C(CC6CC(CC57C6CCCN7)C)N=C4)C8(C1)C2CCCN8
InChI InChI=1S/C32H46N4/c1-19-12-22-15-30-26(31(16-19)24(22)5-3-9-34-31)7-8-28(36-30)23-13-27-29(33-18-23)14-21-11-20(2)17-32(27)25(21)6-4-10-35-32/h13,18-22,24-25,28,34-36H,3-12,14-17H2,1-2H3
InChI Key JOBCREJXGBQGLZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H46N4
Molecular Weight 486.70 g/mol
Exact Mass 486.37224748 g/mol
Topological Polar Surface Area (TPSA) 49.00 Ų
XlogP 4.70
Atomic LogP (AlogP) 5.75
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 16-Methyl-4-(16-methyl-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadec-2(7)-en-5-yl)-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9676 96.76%
Caco-2 - 0.7353 73.53%
Blood Brain Barrier + 0.9000 90.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Lysosomes 0.4572 45.72%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8801 88.01%
OATP1B3 inhibitior + 0.9411 94.11%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior + 0.6183 61.83%
BSEP inhibitior + 0.9495 94.95%
P-glycoprotein inhibitior + 0.7153 71.53%
P-glycoprotein substrate + 0.6137 61.37%
CYP3A4 substrate + 0.6455 64.55%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate + 0.4041 40.41%
CYP3A4 inhibition - 0.8054 80.54%
CYP2C9 inhibition - 0.7000 70.00%
CYP2C19 inhibition - 0.7327 73.27%
CYP2D6 inhibition - 0.6874 68.74%
CYP1A2 inhibition - 0.5250 52.50%
CYP2C8 inhibition + 0.5238 52.38%
CYP inhibitory promiscuity - 0.6905 69.05%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.7005 70.05%
Eye corrosion - 0.9700 97.00%
Eye irritation - 0.9702 97.02%
Skin irritation - 0.7029 70.29%
Skin corrosion - 0.8702 87.02%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8224 82.24%
Micronuclear - 0.5700 57.00%
Hepatotoxicity + 0.5677 56.77%
skin sensitisation - 0.7774 77.74%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.7632 76.32%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.6404 64.04%
Acute Oral Toxicity (c) III 0.5688 56.88%
Estrogen receptor binding + 0.7430 74.30%
Androgen receptor binding + 0.7417 74.17%
Thyroid receptor binding + 0.6357 63.57%
Glucocorticoid receptor binding + 0.6921 69.21%
Aromatase binding + 0.6668 66.68%
PPAR gamma - 0.4880 48.80%
Honey bee toxicity - 0.7427 74.27%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6500 65.00%
Fish aquatic toxicity + 0.8922 89.22%

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
CHEMBL3137262 O60341 LSD1/CoREST complex 98.06% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.52% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.44% 97.25%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 90.58% 93.40%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.12% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.09% 94.45%
CHEMBL2243 O00519 Anandamide amidohydrolase 88.92% 97.53%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.78% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.61% 86.33%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 88.43% 96.39%
CHEMBL1914 P06276 Butyrylcholinesterase 88.38% 95.00%
CHEMBL5203 P33316 dUTP pyrophosphatase 88.21% 99.18%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 88.21% 90.71%
CHEMBL1951 P21397 Monoamine oxidase A 88.08% 91.49%
CHEMBL228 P31645 Serotonin transporter 87.63% 95.51%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.72% 85.14%
CHEMBL1907589 P17787 Neuronal acetylcholine receptor; alpha4/beta2 85.84% 94.55%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 85.81% 91.03%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 85.74% 86.00%
CHEMBL4040 P28482 MAP kinase ERK2 85.24% 83.82%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.11% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.02% 92.94%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 84.51% 98.99%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.30% 95.50%
CHEMBL1902 P62942 FK506-binding protein 1A 82.51% 97.05%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.60% 89.00%
CHEMBL1938212 Q9UPP1 Histone lysine demethylase PHF8 80.56% 98.33%

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 73231200
LOTUS LTS0035598
wikiData Q105132230