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(1R,2S,3S,5R,7S,10R,11S,12S,13S,14R,16S,17S,18S,19R)-4-ethyl-12,14,16-trimethoxy-10-(methoxymethyl)-6-oxa-4-azaheptacyclo[15.2.1.02,7.02,11.03,13.05,10.014,19]icosane-13,18-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 e8242a33-ddfb-4a4e-b7bc-f3eb9016f3df
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
IUPAC Name (1R,2S,3S,5R,7S,10R,11S,12S,13S,14R,16S,17S,18S,19R)-4-ethyl-12,14,16-trimethoxy-10-(methoxymethyl)-6-oxa-4-azaheptacyclo[15.2.1.02,7.02,11.03,13.05,10.014,19]icosane-13,18-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C25H39NO7/c1-6-26-20-24-13-9-12-14(30-3)10-23(32-5,16(13)17(12)27)25(20,28)19(31-4)18(24)22(11-29-2)8-7-15(24)33-21(22)26/h12-21,27-28H,6-11H2,1-5H3/t12-,13-,14+,15+,16-,17+,18-,19+,20+,21-,22+,23-,24+,25-/m1/s1
InChI Key QFIFNORRVIEXFE-LPIWICBTSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C25H39NO7
Molecular Weight 465.60 g/mol
Exact Mass 465.27265258 g/mol
Topological Polar Surface Area (TPSA) 89.90 Ų
XlogP -0.10
Atomic LogP (AlogP) 0.64
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,2S,3S,5R,7S,10R,11S,12S,13S,14R,16S,17S,18S,19R)-4-ethyl-12,14,16-trimethoxy-10-(methoxymethyl)-6-oxa-4-azaheptacyclo[15.2.1.02,7.02,11.03,13.05,10.014,19]icosane-13,18-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6615 66.15%
Caco-2 - 0.6511 65.11%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Lysosomes 0.5017 50.17%
OATP2B1 inhibitior - 0.8585 85.85%
OATP1B1 inhibitior + 0.9025 90.25%
OATP1B3 inhibitior + 0.9425 94.25%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.6220 62.20%
P-glycoprotein inhibitior - 0.8740 87.40%
P-glycoprotein substrate + 0.6633 66.33%
CYP3A4 substrate + 0.7201 72.01%
CYP2C9 substrate - 0.8024 80.24%
CYP2D6 substrate - 0.7458 74.58%
CYP3A4 inhibition - 0.8430 84.30%
CYP2C9 inhibition - 0.8610 86.10%
CYP2C19 inhibition - 0.8433 84.33%
CYP2D6 inhibition - 0.9119 91.19%
CYP1A2 inhibition - 0.9374 93.74%
CYP2C8 inhibition + 0.5993 59.93%
CYP inhibitory promiscuity - 0.8942 89.42%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5876 58.76%
Eye corrosion - 0.9877 98.77%
Eye irritation - 0.9223 92.23%
Skin irritation - 0.7955 79.55%
Skin corrosion - 0.9315 93.15%
Ames mutagenesis - 0.5270 52.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6477 64.77%
Micronuclear + 0.5600 56.00%
Hepatotoxicity - 0.6672 66.72%
skin sensitisation - 0.8716 87.16%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.6777 67.77%
Acute Oral Toxicity (c) III 0.5156 51.56%
Estrogen receptor binding + 0.7314 73.14%
Androgen receptor binding + 0.7351 73.51%
Thyroid receptor binding + 0.6933 69.33%
Glucocorticoid receptor binding - 0.5229 52.29%
Aromatase binding + 0.6948 69.48%
PPAR gamma + 0.6795 67.95%
Honey bee toxicity - 0.7334 73.34%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity - 0.6096 60.96%

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 98.62% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.81% 97.25%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 95.21% 95.58%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.12% 97.09%
CHEMBL2730 P21980 Protein-glutamine gamma-glutamyltransferase 94.75% 92.38%
CHEMBL226 P30542 Adenosine A1 receptor 93.73% 95.93%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.89% 85.14%
CHEMBL204 P00734 Thrombin 91.12% 96.01%
CHEMBL1871 P10275 Androgen Receptor 89.30% 96.43%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.07% 94.45%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 86.96% 92.78%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.55% 97.14%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 86.33% 100.00%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 85.82% 82.38%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.15% 100.00%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 84.03% 98.46%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.02% 92.94%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 83.82% 95.36%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.81% 95.50%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 83.54% 91.11%
CHEMBL3820 P35557 Hexokinase type IV 83.23% 91.96%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.88% 86.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.65% 92.62%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.42% 94.00%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.28% 97.50%
CHEMBL259 P32245 Melanocortin receptor 4 80.75% 95.38%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.57% 95.89%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 80.10% 90.24%

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 162842024
LOTUS LTS0189821
wikiData Q105219555