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(1S,2R,3R,4S,5S,6S,8S,9S,10R,13S,16S,17R)-11-ethyl-13-(hydroxymethyl)-6,8-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,16-diol

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 2f7ef58c-feca-4720-a9a3-61a02c878c4f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
IUPAC Name (1S,2R,3R,4S,5S,6S,8S,9S,10R,13S,16S,17R)-11-ethyl-13-(hydroxymethyl)-6,8-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,16-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C23H37NO5/c1-4-24-10-21(11-25)6-5-17(26)23-13-7-12-15(28-2)9-22(29-3,18(13)19(12)27)14(20(23)24)8-16(21)23/h12-20,25-27H,4-11H2,1-3H3/t12-,13-,14+,15+,16-,17+,18-,19+,20-,21+,22+,23-/m1/s1
InChI Key HOCJNIVJUMYCKR-VHNKBEDGSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C23H37NO5
Molecular Weight 407.50 g/mol
Exact Mass 407.26717328 g/mol
Topological Polar Surface Area (TPSA) 82.40 Ų
XlogP 0.40
Atomic LogP (AlogP) 0.88
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,2R,3R,4S,5S,6S,8S,9S,10R,13S,16S,17R)-11-ethyl-13-(hydroxymethyl)-6,8-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,16-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8968 89.68%
Caco-2 - 0.6206 62.06%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Lysosomes 0.7724 77.24%
OATP2B1 inhibitior - 0.8589 85.89%
OATP1B1 inhibitior + 0.9253 92.53%
OATP1B3 inhibitior + 0.9419 94.19%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior - 0.5761 57.61%
P-glycoprotein inhibitior - 0.9081 90.81%
P-glycoprotein substrate + 0.5499 54.99%
CYP3A4 substrate + 0.6642 66.42%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate + 0.4542 45.42%
CYP3A4 inhibition - 0.8948 89.48%
CYP2C9 inhibition - 0.9003 90.03%
CYP2C19 inhibition - 0.9109 91.09%
CYP2D6 inhibition - 0.9094 90.94%
CYP1A2 inhibition - 0.9190 91.90%
CYP2C8 inhibition + 0.4750 47.50%
CYP inhibitory promiscuity - 0.9584 95.84%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6412 64.12%
Eye corrosion - 0.9863 98.63%
Eye irritation - 0.8874 88.74%
Skin irritation - 0.7820 78.20%
Skin corrosion - 0.9305 93.05%
Ames mutagenesis - 0.6278 62.78%
Human Ether-a-go-go-Related Gene inhibition + 0.7214 72.14%
Micronuclear + 0.5200 52.00%
Hepatotoxicity - 0.6202 62.02%
skin sensitisation - 0.8621 86.21%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.7456 74.56%
Acute Oral Toxicity (c) III 0.5703 57.03%
Estrogen receptor binding + 0.7159 71.59%
Androgen receptor binding + 0.6952 69.52%
Thyroid receptor binding + 0.7288 72.88%
Glucocorticoid receptor binding + 0.5652 56.52%
Aromatase binding + 0.6600 66.00%
PPAR gamma + 0.5530 55.30%
Honey bee toxicity - 0.7541 75.41%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity - 0.8600 86.00%

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 98.61% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.49% 96.09%
CHEMBL204 P00734 Thrombin 96.98% 96.01%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.06% 97.09%
CHEMBL4040 P28482 MAP kinase ERK2 94.61% 83.82%
CHEMBL226 P30542 Adenosine A1 receptor 93.38% 95.93%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 90.84% 95.58%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 90.06% 96.38%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 90.04% 91.03%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.45% 96.61%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.26% 100.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.51% 85.14%
CHEMBL1871 P10275 Androgen Receptor 87.29% 96.43%
CHEMBL279 P35968 Vascular endothelial growth factor receptor 2 86.17% 95.52%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.25% 95.89%
CHEMBL2730 P21980 Protein-glutamine gamma-glutamyltransferase 84.34% 92.38%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.73% 94.45%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 83.41% 95.36%
CHEMBL259 P32245 Melanocortin receptor 4 82.95% 95.38%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.41% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.00% 95.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.18% 92.62%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.96% 100.00%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 80.95% 87.16%
CHEMBL221 P23219 Cyclooxygenase-1 80.69% 90.17%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.08% 97.50%

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.
There are no matching plants.

Cross-Links

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PubChem 636763
LOTUS LTS0025092
wikiData Q105031187