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4-Ethyl-10-(hydroxymethyl)-12,16-dimethoxy-6-oxa-4-azaheptacyclo[15.2.1.02,7.02,11.03,13.05,10.014,19]icosane-13,14,18-triol

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 1ee93258-3db8-4b71-86f7-136dea629644
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
IUPAC Name 4-ethyl-10-(hydroxymethyl)-12,16-dimethoxy-6-oxa-4-azaheptacyclo[15.2.1.02,7.02,11.03,13.05,10.014,19]icosane-13,14,18-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C23H35NO7/c1-4-24-18-22-11-7-10-12(29-2)8-21(27,14(11)15(10)26)23(18,28)17(30-3)16(22)20(9-25)6-5-13(22)31-19(20)24/h10-19,25-28H,4-9H2,1-3H3
InChI Key GMIJIHKENVWFFK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C23H35NO7
Molecular Weight 437.50 g/mol
Exact Mass 437.24135246 g/mol
Topological Polar Surface Area (TPSA) 112.00 Ų
XlogP -1.20
Atomic LogP (AlogP) -0.67
H-Bond Acceptor 8
H-Bond Donor 4
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-Ethyl-10-(hydroxymethyl)-12,16-dimethoxy-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 - 0.6481 64.81%
Caco-2 - 0.7558 75.58%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Lysosomes 0.7003 70.03%
OATP2B1 inhibitior - 0.8588 85.88%
OATP1B1 inhibitior + 0.8993 89.93%
OATP1B3 inhibitior + 0.9454 94.54%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.5962 59.62%
P-glycoprotein inhibitior - 0.8750 87.50%
P-glycoprotein substrate + 0.5994 59.94%
CYP3A4 substrate + 0.7102 71.02%
CYP2C9 substrate - 0.8019 80.19%
CYP2D6 substrate - 0.7816 78.16%
CYP3A4 inhibition - 0.9263 92.63%
CYP2C9 inhibition - 0.8526 85.26%
CYP2C19 inhibition - 0.8560 85.60%
CYP2D6 inhibition - 0.9072 90.72%
CYP1A2 inhibition - 0.9038 90.38%
CYP2C8 inhibition + 0.5253 52.53%
CYP inhibitory promiscuity - 0.9365 93.65%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6394 63.94%
Eye corrosion - 0.9857 98.57%
Eye irritation - 0.9418 94.18%
Skin irritation - 0.7769 77.69%
Skin corrosion - 0.9267 92.67%
Ames mutagenesis - 0.5448 54.48%
Human Ether-a-go-go-Related Gene inhibition + 0.7101 71.01%
Micronuclear + 0.6400 64.00%
Hepatotoxicity - 0.6797 67.97%
skin sensitisation - 0.8645 86.45%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.6560 65.60%
Acute Oral Toxicity (c) III 0.5260 52.60%
Estrogen receptor binding + 0.6496 64.96%
Androgen receptor binding + 0.7219 72.19%
Thyroid receptor binding + 0.6976 69.76%
Glucocorticoid receptor binding - 0.5379 53.79%
Aromatase binding + 0.6664 66.64%
PPAR gamma + 0.6647 66.47%
Honey bee toxicity - 0.6764 67.64%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity - 0.8455 84.55%

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 98.81% 96.09%
CHEMBL204 P00734 Thrombin 98.53% 96.01%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.86% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 95.96% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.05% 97.09%
CHEMBL2730 P21980 Protein-glutamine gamma-glutamyltransferase 92.42% 92.38%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.47% 94.45%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 89.47% 95.58%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.75% 96.61%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.51% 85.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.26% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.94% 97.14%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 85.65% 89.05%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 84.81% 92.78%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.42% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.36% 95.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.35% 92.62%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.30% 91.03%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 83.20% 96.38%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 83.18% 100.00%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 82.92% 98.46%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 82.66% 95.36%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.27% 95.83%
CHEMBL3820 P35557 Hexokinase type IV 82.21% 91.96%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.92% 86.33%
CHEMBL259 P32245 Melanocortin receptor 4 81.85% 95.38%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.63% 96.77%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.13% 97.50%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.12% 92.94%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 80.56% 91.11%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 72986614
LOTUS LTS0164108
wikiData Q105011865