16-Methyl-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadec-2(7)-en-5-one

Details

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Internal ID 49c24cc6-3660-457b-9b73-d37811569f74
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name 16-methyl-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadec-2(7)-en-5-one
SMILES (Canonical) CC1CC2CC3=C(CCC(=O)N3)C4(C1)C2CCCN4
SMILES (Isomeric) CC1CC2CC3=C(CCC(=O)N3)C4(C1)C2CCCN4
InChI InChI=1S/C16H24N2O/c1-10-7-11-8-14-13(4-5-15(19)18-14)16(9-10)12(11)3-2-6-17-16/h10-12,17H,2-9H2,1H3,(H,18,19)
InChI Key SODGYLLKKFRBQO-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C16H24N2O
Molecular Weight 260.37 g/mol
Exact Mass 260.188863393 g/mol
Topological Polar Surface Area (TPSA) 41.10 Ų
XlogP 1.20
Atomic LogP (AlogP) 2.34
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 16-Methyl-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadec-2(7)-en-5-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9811 98.11%
Caco-2 + 0.7060 70.60%
Blood Brain Barrier + 0.8777 87.77%
Human oral bioavailability + 0.5857 58.57%
Subcellular localzation Mitochondria 0.5327 53.27%
OATP2B1 inhibitior - 0.8529 85.29%
OATP1B1 inhibitior + 0.9039 90.39%
OATP1B3 inhibitior + 0.9435 94.35%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior + 0.5433 54.33%
BSEP inhibitior - 0.7285 72.85%
P-glycoprotein inhibitior - 0.8166 81.66%
P-glycoprotein substrate - 0.6274 62.74%
CYP3A4 substrate + 0.6057 60.57%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7027 70.27%
CYP3A4 inhibition - 0.9620 96.20%
CYP2C9 inhibition - 0.7097 70.97%
CYP2C19 inhibition - 0.6912 69.12%
CYP2D6 inhibition - 0.8610 86.10%
CYP1A2 inhibition - 0.7845 78.45%
CYP2C8 inhibition - 0.8925 89.25%
CYP inhibitory promiscuity - 0.8012 80.12%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5845 58.45%
Eye corrosion - 0.9733 97.33%
Eye irritation - 0.9844 98.44%
Skin irritation - 0.7659 76.59%
Skin corrosion - 0.9273 92.73%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3703 37.03%
Micronuclear - 0.5900 59.00%
Hepatotoxicity + 0.6875 68.75%
skin sensitisation - 0.8241 82.41%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity + 0.7370 73.70%
Acute Oral Toxicity (c) III 0.6672 66.72%
Estrogen receptor binding + 0.6507 65.07%
Androgen receptor binding + 0.5355 53.55%
Thyroid receptor binding + 0.5911 59.11%
Glucocorticoid receptor binding + 0.5418 54.18%
Aromatase binding + 0.6019 60.19%
PPAR gamma - 0.5094 50.94%
Honey bee toxicity - 0.7197 71.97%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity - 0.5807 58.07%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.44% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.73% 97.09%
CHEMBL1902 P62942 FK506-binding protein 1A 93.18% 97.05%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.73% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.56% 85.14%
CHEMBL228 P31645 Serotonin transporter 88.73% 95.51%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.75% 100.00%
CHEMBL1871 P10275 Androgen Receptor 86.24% 96.43%
CHEMBL4040 P28482 MAP kinase ERK2 86.16% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.71% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.53% 94.45%
CHEMBL217 P14416 Dopamine D2 receptor 84.35% 95.62%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.13% 93.04%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.06% 95.56%
CHEMBL2581 P07339 Cathepsin D 83.85% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.26% 95.89%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 82.01% 90.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.42% 99.23%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 80.83% 86.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.53% 95.50%

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.
Lycopodium clavatum

Cross-Links

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PubChem 14487528
LOTUS LTS0155343
wikiData Q105256866