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[(1R,2R,3R,4R,5R,6R,8R,9R,10R,13R,16S,17S,18S)-11-ethyl-9,16,18-trihydroxy-6,8-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate

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 fe9da7e6-d1df-4485-91af-13c426911e3c
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
IUPAC Name [(1R,2R,3R,4R,5R,6R,8R,9R,10R,13R,16S,17S,18S)-11-ethyl-9,16,18-trihydroxy-6,8-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate
SMILES (Canonical) CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC(=O)C)OC)OC)O)O)O)COC
SMILES (Isomeric) CCN1C[C@]2(CC[C@@H]([C@]34[C@H]2[C@@H]([C@]([C@@H]31)([C@]5(C[C@H]([C@H]6C[C@@H]4[C@@H]5[C@@H]6OC(=O)C)OC)OC)O)O)O)COC
InChI InChI=1S/C26H41NO8/c1-6-27-11-23(12-32-3)8-7-17(29)25-15-9-14-16(33-4)10-24(34-5,18(15)19(14)35-13(2)28)26(31,22(25)27)21(30)20(23)25/h14-22,29-31H,6-12H2,1-5H3/t14-,15-,16-,17+,18-,19-,20+,21+,22-,23-,24-,25-,26+/m1/s1
InChI Key HINPWIIQKPVUTQ-PMPIHTEBSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H41NO8
Molecular Weight 495.60 g/mol
Exact Mass 495.28321727 g/mol
Topological Polar Surface Area (TPSA) 118.00 Ų
XlogP -0.50
Atomic LogP (AlogP) 0.19
H-Bond Acceptor 9
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 [(1R,2R,3R,4R,5R,6R,8R,9R,10R,13R,16S,17S,18S)-11-ethyl-9,16,18-trihydroxy-6,8-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-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 - 0.4761 47.61%
Caco-2 - 0.7306 73.06%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Lysosomes 0.4939 49.39%
OATP2B1 inhibitior - 0.8616 86.16%
OATP1B1 inhibitior + 0.9010 90.10%
OATP1B3 inhibitior + 0.9319 93.19%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.7049 70.49%
P-glycoprotein inhibitior - 0.7426 74.26%
P-glycoprotein substrate + 0.6364 63.64%
CYP3A4 substrate + 0.7250 72.50%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7620 76.20%
CYP3A4 inhibition - 0.8167 81.67%
CYP2C9 inhibition - 0.9145 91.45%
CYP2C19 inhibition - 0.9204 92.04%
CYP2D6 inhibition - 0.9387 93.87%
CYP1A2 inhibition - 0.9264 92.64%
CYP2C8 inhibition + 0.5827 58.27%
CYP inhibitory promiscuity - 0.9647 96.47%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5751 57.51%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.9079 90.79%
Skin irritation - 0.7590 75.90%
Skin corrosion - 0.9398 93.98%
Ames mutagenesis - 0.6534 65.34%
Human Ether-a-go-go-Related Gene inhibition + 0.6450 64.50%
Micronuclear + 0.5700 57.00%
Hepatotoxicity - 0.5438 54.38%
skin sensitisation - 0.8740 87.40%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.7131 71.31%
Acute Oral Toxicity (c) I 0.3792 37.92%
Estrogen receptor binding + 0.8301 83.01%
Androgen receptor binding + 0.7321 73.21%
Thyroid receptor binding + 0.5899 58.99%
Glucocorticoid receptor binding - 0.5803 58.03%
Aromatase binding + 0.6664 66.64%
PPAR gamma + 0.6674 66.74%
Honey bee toxicity - 0.7635 76.35%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5455 54.55%
Fish aquatic toxicity - 0.3939 39.39%

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 99.29% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.64% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.85% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.83% 94.45%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 91.07% 97.21%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 90.90% 96.95%
CHEMBL340 P08684 Cytochrome P450 3A4 89.81% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.78% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.76% 100.00%
CHEMBL2581 P07339 Cathepsin D 87.11% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 84.67% 90.17%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 84.43% 94.08%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.14% 95.50%
CHEMBL279 P35968 Vascular endothelial growth factor receptor 2 84.02% 95.52%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.55% 92.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.09% 86.33%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.04% 94.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.76% 96.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.91% 93.00%
CHEMBL1871 P10275 Androgen Receptor 81.54% 96.43%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.96% 97.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.72% 91.07%

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 162893856
LOTUS LTS0249061
wikiData Q105028920