[(1S,2R,3S,6S,9R,10S,11R,14R,17S,18R)-12-ethyl-17-methoxy-14-methyl-4-oxo-5-oxa-12-azahexacyclo[8.7.2.12,6.01,11.03,9.014,18]icosan-9-yl] acetate

Details

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Internal ID 11dfdc06-47d9-4547-bb2f-ad244f2a8463
Taxonomy Organoheterocyclic compounds > Quinolidines
IUPAC Name [(1S,2R,3S,6S,9R,10S,11R,14R,17S,18R)-12-ethyl-17-methoxy-14-methyl-4-oxo-5-oxa-12-azahexacyclo[8.7.2.12,6.01,11.03,9.014,18]icosan-9-yl] acetate
SMILES (Canonical) CCN1CC2(CCC(C34C2CC(C31)C5(CCC6CC4C5C(=O)O6)OC(=O)C)OC)C
SMILES (Isomeric) CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H]([C@H]31)[C@@]5(CC[C@H]6C[C@@H]4[C@@H]5C(=O)O6)OC(=O)C)OC)C
InChI InChI=1S/C24H35NO5/c1-5-25-12-22(3)8-7-18(28-4)24-15-10-14-6-9-23(30-13(2)26,19(15)21(27)29-14)16(20(24)25)11-17(22)24/h14-20H,5-12H2,1-4H3/t14-,15+,16-,17+,18-,19+,20+,22-,23+,24+/m0/s1
InChI Key IYIKMJOMHPPBMO-ZXKBKIHHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C24H35NO5
Molecular Weight 417.50 g/mol
Exact Mass 417.25152322 g/mol
Topological Polar Surface Area (TPSA) 65.10 Ų
XlogP 2.60
Atomic LogP (AlogP) 2.79
H-Bond Acceptor 6
H-Bond Donor 0
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,2R,3S,6S,9R,10S,11R,14R,17S,18R)-12-ethyl-17-methoxy-14-methyl-4-oxo-5-oxa-12-azahexacyclo[8.7.2.12,6.01,11.03,9.014,18]icosan-9-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7680 76.80%
Caco-2 + 0.6793 67.93%
Blood Brain Barrier + 0.8750 87.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Lysosomes 0.5564 55.64%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8807 88.07%
OATP1B3 inhibitior + 0.9441 94.41%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior - 0.5938 59.38%
P-glycoprotein inhibitior - 0.4461 44.61%
P-glycoprotein substrate + 0.5325 53.25%
CYP3A4 substrate + 0.6799 67.99%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7425 74.25%
CYP3A4 inhibition - 0.8773 87.73%
CYP2C9 inhibition - 0.9317 93.17%
CYP2C19 inhibition - 0.8926 89.26%
CYP2D6 inhibition - 0.9274 92.74%
CYP1A2 inhibition - 0.8296 82.96%
CYP2C8 inhibition + 0.5846 58.46%
CYP inhibitory promiscuity - 0.9643 96.43%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5620 56.20%
Eye corrosion - 0.9886 98.86%
Eye irritation - 0.9317 93.17%
Skin irritation - 0.8103 81.03%
Skin corrosion - 0.9330 93.30%
Ames mutagenesis - 0.6023 60.23%
Human Ether-a-go-go-Related Gene inhibition + 0.7056 70.56%
Micronuclear - 0.5000 50.00%
Hepatotoxicity - 0.5896 58.96%
skin sensitisation - 0.8735 87.35%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.6897 68.97%
Acute Oral Toxicity (c) III 0.6216 62.16%
Estrogen receptor binding + 0.8377 83.77%
Androgen receptor binding + 0.6948 69.48%
Thyroid receptor binding + 0.6552 65.52%
Glucocorticoid receptor binding + 0.7445 74.45%
Aromatase binding + 0.7328 73.28%
PPAR gamma + 0.6784 67.84%
Honey bee toxicity - 0.7588 75.88%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.6237 62.37%
Fish aquatic toxicity + 0.7554 75.54%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.85% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.98% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.23% 94.45%
CHEMBL4040 P28482 MAP kinase ERK2 94.24% 83.82%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.09% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.59% 97.14%
CHEMBL340 P08684 Cytochrome P450 3A4 87.50% 91.19%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.00% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.87% 99.23%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.68% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.57% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.89% 89.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 84.73% 96.38%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.55% 92.62%
CHEMBL2581 P07339 Cathepsin D 84.15% 98.95%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.38% 93.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.51% 86.33%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 82.50% 95.58%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.29% 93.04%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.91% 94.33%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 80.54% 94.78%

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.
Delphinium denudatum

Cross-Links

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PubChem 101712568
LOTUS LTS0237777
wikiData Q105122766