1-[5-[(11,14-dimethyl-6,14-diazatetracyclo[7.6.2.02,7.013,17]heptadecan-5-yl)methyl]-7-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethanone

Details

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Internal ID 8847e605-21b0-461d-a614-06c68606f228
Taxonomy Organoheterocyclic compounds > Quinolidines
IUPAC Name 1-[5-[(11,14-dimethyl-6,14-diazatetracyclo[7.6.2.02,7.013,17]heptadecan-5-yl)methyl]-7-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethanone
SMILES (Canonical) CC1CC2CC3C(CCC(N3)CC4CC(CC5C4CCCN5C(=O)C)C)C6CC2C(C1)N(C6)C
SMILES (Isomeric) CC1CC2CC3C(CCC(N3)CC4CC(CC5C4CCCN5C(=O)C)C)C6CC2C(C1)N(C6)C
InChI InChI=1S/C30H51N3O/c1-18-11-22-16-28-25(23-15-27(22)29(12-18)32(4)17-23)8-7-24(31-28)14-21-10-19(2)13-30-26(21)6-5-9-33(30)20(3)34/h18-19,21-31H,5-17H2,1-4H3
InChI Key VDFRKVDBZHAYRF-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C30H51N3O
Molecular Weight 469.70 g/mol
Exact Mass 469.40321326 g/mol
Topological Polar Surface Area (TPSA) 35.60 Ų
XlogP 5.70
Atomic LogP (AlogP) 5.17
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1-[5-[(11,14-dimethyl-6,14-diazatetracyclo[7.6.2.02,7.013,17]heptadecan-5-yl)methyl]-7-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethanone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9569 95.69%
Caco-2 - 0.6412 64.12%
Blood Brain Barrier + 0.9750 97.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Lysosomes 0.5804 58.04%
OATP2B1 inhibitior - 0.5740 57.40%
OATP1B1 inhibitior + 0.8992 89.92%
OATP1B3 inhibitior + 0.9458 94.58%
MATE1 inhibitior - 0.8817 88.17%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.5684 56.84%
P-glycoprotein inhibitior - 0.5257 52.57%
P-glycoprotein substrate + 0.7390 73.90%
CYP3A4 substrate + 0.6594 65.94%
CYP2C9 substrate - 0.8058 80.58%
CYP2D6 substrate + 0.3879 38.79%
CYP3A4 inhibition - 0.9613 96.13%
CYP2C9 inhibition - 0.9667 96.67%
CYP2C19 inhibition - 0.9588 95.88%
CYP2D6 inhibition - 0.7298 72.98%
CYP1A2 inhibition - 0.8540 85.40%
CYP2C8 inhibition - 0.7881 78.81%
CYP inhibitory promiscuity - 0.9833 98.33%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.7153 71.53%
Eye corrosion - 0.9745 97.45%
Eye irritation - 0.9257 92.57%
Skin irritation - 0.6962 69.62%
Skin corrosion - 0.7341 73.41%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7548 75.48%
Micronuclear - 0.7100 71.00%
Hepatotoxicity + 0.6056 60.56%
skin sensitisation - 0.9066 90.66%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.8006 80.06%
Acute Oral Toxicity (c) III 0.6966 69.66%
Estrogen receptor binding + 0.5734 57.34%
Androgen receptor binding + 0.5917 59.17%
Thyroid receptor binding - 0.4906 49.06%
Glucocorticoid receptor binding - 0.6034 60.34%
Aromatase binding - 0.5090 50.90%
PPAR gamma + 0.5636 56.36%
Honey bee toxicity - 0.7702 77.02%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity - 0.5973 59.73%

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 99.33% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.37% 96.09%
CHEMBL2581 P07339 Cathepsin D 92.31% 98.95%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 90.63% 95.58%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.12% 94.45%
CHEMBL3691 Q13822 Autotaxin 87.20% 96.39%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 87.01% 98.33%
CHEMBL238 Q01959 Dopamine transporter 86.04% 95.88%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.96% 97.09%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.17% 95.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.24% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 83.01% 91.19%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 81.78% 82.38%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 80.73% 90.71%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.70% 94.33%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.39% 93.04%
CHEMBL5203 P33316 dUTP pyrophosphatase 80.29% 99.18%

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.
Huperzia lucidula

Cross-Links

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PubChem 75075016
LOTUS LTS0153770
wikiData Q105284135