4-Ethyl-10-methyl-6-oxa-4-azaheptacyclo[15.2.1.02,7.02,11.03,13.05,10.014,19]icosane-13,14,18-triol

Details

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Internal ID 31fc7fa7-7b96-41f6-829a-fd1799857102
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
IUPAC Name 4-ethyl-10-methyl-6-oxa-4-azaheptacyclo[15.2.1.02,7.02,11.03,13.05,10.014,19]icosane-13,14,18-triol
SMILES (Canonical) CCN1C2C3(CC4C2(C5CCC4(C1O5)C)C6CC7CCC3(C6C7O)O)O
SMILES (Isomeric) CCN1C2C3(CC4C2(C5CCC4(C1O5)C)C6CC7CCC3(C6C7O)O)O
InChI InChI=1S/C21H31NO4/c1-3-22-16-20(25)9-12-18(2)6-5-13(26-17(18)22)21(12,16)11-8-10-4-7-19(20,24)14(11)15(10)23/h10-17,23-25H,3-9H2,1-2H3
InChI Key JQUKIICBZSMKGA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C21H31NO4
Molecular Weight 361.50 g/mol
Exact Mass 361.22530847 g/mol
Topological Polar Surface Area (TPSA) 73.20 Ų
XlogP 0.90
Atomic LogP (AlogP) 1.10
H-Bond Acceptor 5
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 4-Ethyl-10-methyl-6-oxa-4-azaheptacyclo[15.2.1.02,7.02,11.03,13.05,10.014,19]icosane-13,14,18-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5673 56.73%
Caco-2 - 0.5806 58.06%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Lysosomes 0.5953 59.53%
OATP2B1 inhibitior - 0.8573 85.73%
OATP1B1 inhibitior + 0.9081 90.81%
OATP1B3 inhibitior + 0.9417 94.17%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.8062 80.62%
P-glycoprotein inhibitior - 0.9091 90.91%
P-glycoprotein substrate - 0.5500 55.00%
CYP3A4 substrate + 0.7009 70.09%
CYP2C9 substrate - 0.8024 80.24%
CYP2D6 substrate - 0.7529 75.29%
CYP3A4 inhibition - 0.9467 94.67%
CYP2C9 inhibition - 0.8776 87.76%
CYP2C19 inhibition - 0.7987 79.87%
CYP2D6 inhibition - 0.9267 92.67%
CYP1A2 inhibition - 0.8882 88.82%
CYP2C8 inhibition - 0.6542 65.42%
CYP inhibitory promiscuity - 0.9312 93.12%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6227 62.27%
Eye corrosion - 0.9875 98.75%
Eye irritation - 0.9375 93.75%
Skin irritation - 0.7777 77.77%
Skin corrosion - 0.9209 92.09%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4788 47.88%
Micronuclear + 0.6300 63.00%
Hepatotoxicity - 0.7354 73.54%
skin sensitisation - 0.8525 85.25%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity + 0.5186 51.86%
Acute Oral Toxicity (c) III 0.5400 54.00%
Estrogen receptor binding + 0.7977 79.77%
Androgen receptor binding + 0.7403 74.03%
Thyroid receptor binding + 0.7506 75.06%
Glucocorticoid receptor binding + 0.6076 60.76%
Aromatase binding + 0.6805 68.05%
PPAR gamma + 0.5237 52.37%
Honey bee toxicity - 0.8493 84.93%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity - 0.4133 41.33%

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 98.45% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.80% 96.09%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 96.73% 95.58%
CHEMBL226 P30542 Adenosine A1 receptor 96.50% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.55% 97.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 92.11% 82.69%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.13% 100.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.59% 96.61%
CHEMBL206 P03372 Estrogen receptor alpha 89.44% 97.64%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.32% 94.45%
CHEMBL2730 P21980 Protein-glutamine gamma-glutamyltransferase 87.52% 92.38%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 86.37% 98.46%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 86.24% 97.50%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 85.85% 96.21%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 85.43% 89.05%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.33% 96.77%
CHEMBL1871 P10275 Androgen Receptor 85.03% 96.43%
CHEMBL220 P22303 Acetylcholinesterase 82.08% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.79% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.31% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.64% 95.50%
CHEMBL237 P41145 Kappa opioid receptor 80.34% 98.10%

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 gracile

Cross-Links

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PubChem 162989893
LOTUS LTS0183027
wikiData Q105133685