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(1S,2R,3R,4S,5R,6S,8R,9R,10S,13S,16S,17R,18S)-11,18-diethyl-13-(hydroxymethyl)-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-8,9-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 fd9ceacb-53cf-4612-93bb-c9a78f9aaa79
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
IUPAC Name (1S,2R,3R,4S,5R,6S,8R,9R,10S,13S,16S,17R,18S)-11,18-diethyl-13-(hydroxymethyl)-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-8,9-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C26H43NO6/c1-6-15-21-23(13-28)9-8-18(32-4)25(21)16-10-14-17(31-3)11-24(29,19(16)20(14)33-5)26(15,30)22(25)27(7-2)12-23/h14-22,28-30H,6-13H2,1-5H3/t14-,15+,16-,17+,18+,19-,20+,21-,22+,23+,24-,25+,26-/m1/s1
InChI Key FLCYLPQGSMGINE-UJWYFFHYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C26H43NO6
Molecular Weight 465.60 g/mol
Exact Mass 465.30903809 g/mol
Topological Polar Surface Area (TPSA) 91.60 Ų
XlogP 0.70
Atomic LogP (AlogP) 1.28
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,2R,3R,4S,5R,6S,8R,9R,10S,13S,16S,17R,18S)-11,18-diethyl-13-(hydroxymethyl)-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-8,9-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6595 65.95%
Caco-2 - 0.6539 65.39%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Lysosomes 0.6712 67.12%
OATP2B1 inhibitior - 0.8589 85.89%
OATP1B1 inhibitior + 0.8953 89.53%
OATP1B3 inhibitior + 0.9415 94.15%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior - 0.5000 50.00%
P-glycoprotein inhibitior - 0.8784 87.84%
P-glycoprotein substrate + 0.6620 66.20%
CYP3A4 substrate + 0.6980 69.80%
CYP2C9 substrate - 0.8114 81.14%
CYP2D6 substrate + 0.3571 35.71%
CYP3A4 inhibition - 0.8647 86.47%
CYP2C9 inhibition - 0.8943 89.43%
CYP2C19 inhibition - 0.9088 90.88%
CYP2D6 inhibition - 0.9213 92.13%
CYP1A2 inhibition - 0.9285 92.85%
CYP2C8 inhibition + 0.5707 57.07%
CYP inhibitory promiscuity - 0.9741 97.41%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6286 62.86%
Eye corrosion - 0.9863 98.63%
Eye irritation - 0.9040 90.40%
Skin irritation - 0.7688 76.88%
Skin corrosion - 0.9300 93.00%
Ames mutagenesis - 0.7148 71.48%
Human Ether-a-go-go-Related Gene inhibition + 0.7585 75.85%
Micronuclear + 0.5800 58.00%
Hepatotoxicity - 0.6389 63.89%
skin sensitisation - 0.8598 85.98%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.7908 79.08%
Acute Oral Toxicity (c) III 0.4928 49.28%
Estrogen receptor binding + 0.7611 76.11%
Androgen receptor binding + 0.7408 74.08%
Thyroid receptor binding + 0.6698 66.98%
Glucocorticoid receptor binding - 0.5000 50.00%
Aromatase binding + 0.7056 70.56%
PPAR gamma + 0.6710 67.10%
Honey bee toxicity - 0.6982 69.82%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity - 0.8508 85.08%

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 99.03% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.83% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.24% 97.09%
CHEMBL230 P35354 Cyclooxygenase-2 87.49% 89.63%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.24% 94.45%
CHEMBL206 P03372 Estrogen receptor alpha 87.16% 97.64%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.82% 85.14%
CHEMBL218 P21554 Cannabinoid CB1 receptor 85.73% 96.61%
CHEMBL226 P30542 Adenosine A1 receptor 85.66% 95.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.35% 100.00%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 84.97% 95.36%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.59% 92.94%
CHEMBL204 P00734 Thrombin 84.37% 96.01%
CHEMBL299 P17252 Protein kinase C alpha 83.80% 98.03%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 83.30% 95.58%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 83.21% 96.38%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 83.05% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.14% 97.14%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.07% 100.00%
CHEMBL3820 P35557 Hexokinase type IV 81.89% 91.96%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.60% 92.62%
CHEMBL259 P32245 Melanocortin receptor 4 81.27% 95.38%
CHEMBL2996 Q05655 Protein kinase C delta 81.23% 97.79%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.05% 95.89%
CHEMBL1871 P10275 Androgen Receptor 80.77% 96.43%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.56% 95.50%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.40% 91.03%
CHEMBL340 P08684 Cytochrome P450 3A4 80.39% 91.19%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.27% 97.28%

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 162966206
LOTUS LTS0132218
wikiData Q104996957