(11-Ethyl-4,16-dihydroxy-13-methyl-6-methylidene-11-oxido-11-azoniahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-7-yl) acetate

Details

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Internal ID def99985-14cb-46c6-b4ac-1f330da87903
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
IUPAC Name (11-ethyl-4,16-dihydroxy-13-methyl-6-methylidene-11-oxido-11-azoniahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-7-yl) acetate
SMILES (Canonical) CC[N+]1(CC2(CCC(C34C2CC(C31)C56C4CC(C(C5)C(=C)C6OC(=O)C)O)O)C)[O-]
SMILES (Isomeric) CC[N+]1(CC2(CCC(C34C2CC(C31)C56C4CC(C(C5)C(=C)C6OC(=O)C)O)O)C)[O-]
InChI InChI=1S/C24H35NO5/c1-5-25(29)11-22(4)7-6-19(28)24-17(22)8-15(20(24)25)23-10-14(16(27)9-18(23)24)12(2)21(23)30-13(3)26/h14-21,27-28H,2,5-11H2,1,3-4H3
InChI Key CVKNHZTVQWAOMK-UHFFFAOYSA-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) 84.80 Ų
XlogP 1.20
Atomic LogP (AlogP) 2.38
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (11-Ethyl-4,16-dihydroxy-13-methyl-6-methylidene-11-oxido-11-azoniahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-7-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 - 0.6567 65.67%
Caco-2 - 0.6810 68.10%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Lysosomes 0.3867 38.67%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8758 87.58%
OATP1B3 inhibitior + 0.9372 93.72%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior - 0.6273 62.73%
P-glycoprotein inhibitior - 0.6404 64.04%
P-glycoprotein substrate + 0.5098 50.98%
CYP3A4 substrate + 0.7086 70.86%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8542 85.42%
CYP3A4 inhibition - 0.6770 67.70%
CYP2C9 inhibition - 0.8088 80.88%
CYP2C19 inhibition - 0.7881 78.81%
CYP2D6 inhibition - 0.8679 86.79%
CYP1A2 inhibition - 0.8126 81.26%
CYP2C8 inhibition + 0.6332 63.32%
CYP inhibitory promiscuity - 0.9098 90.98%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.5090 50.90%
Eye corrosion - 0.9808 98.08%
Eye irritation - 0.8900 89.00%
Skin irritation - 0.7429 74.29%
Skin corrosion - 0.9224 92.24%
Ames mutagenesis - 0.7028 70.28%
Human Ether-a-go-go-Related Gene inhibition + 0.6562 65.62%
Micronuclear - 0.5300 53.00%
Hepatotoxicity - 0.5476 54.76%
skin sensitisation - 0.8298 82.98%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.7278 72.78%
Acute Oral Toxicity (c) III 0.5945 59.45%
Estrogen receptor binding + 0.7998 79.98%
Androgen receptor binding + 0.6969 69.69%
Thyroid receptor binding + 0.5958 59.58%
Glucocorticoid receptor binding + 0.7567 75.67%
Aromatase binding + 0.6551 65.51%
PPAR gamma - 0.5772 57.72%
Honey bee toxicity - 0.6459 64.59%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.6055 60.55%
Fish aquatic toxicity + 0.9789 97.89%

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 98.75% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.54% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.36% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 91.34% 91.19%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.34% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.04% 94.45%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 90.97% 96.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.70% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.81% 82.69%
CHEMBL221 P23219 Cyclooxygenase-1 85.60% 90.17%
CHEMBL226 P30542 Adenosine A1 receptor 85.25% 95.93%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.69% 91.24%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.43% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 83.86% 97.79%
CHEMBL2581 P07339 Cathepsin D 83.77% 98.95%
CHEMBL1937 Q92769 Histone deacetylase 2 82.23% 94.75%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.15% 94.33%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.14% 86.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.41% 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.
Aconitum flavum
Aconitum sachalinense subsp. yezoense

Cross-Links

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PubChem 14558194
LOTUS LTS0074919
wikiData Q104970819