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(1S,2R,4S,5R,6R,8R,9S,10S,13S,16S,17R,18S,20S)-11-ethyl-8,18,20-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.24,8.01,10.02,6.013,17]icosane-5,9,16-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 fe397c0b-71f8-4ce8-acdc-dac493b18657
Taxonomy Organoheterocyclic compounds > Azepanes
IUPAC Name (1S,2R,4S,5R,6R,8R,9S,10S,13S,16S,17R,18S,20S)-11-ethyl-8,18,20-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.24,8.01,10.02,6.013,17]icosane-5,9,16-triol
SMILES (Canonical) CCN1CC2(CCC(C34C2C(C(C31)(C5(CC6C4CC(C6O)C(C5)OC)OC)O)OC)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]6[C@H]4C[C@@H]([C@@H]6O)[C@H](C5)OC)OC)O)OC)O)COC
InChI InChI=1S/C26H43NO7/c1-6-27-12-23(13-31-2)8-7-18(28)25-16-9-14-17(32-3)11-24(34-5,10-15(16)19(14)29)26(30,22(25)27)21(33-4)20(23)25/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 JMSPNFBWVVKIPP-ZZFYSSIHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H43NO7
Molecular Weight 481.60 g/mol
Exact Mass 481.30395271 g/mol
Topological Polar Surface Area (TPSA) 101.00 Ų
XlogP -0.20
Atomic LogP (AlogP) 0.66
H-Bond Acceptor 8
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,4S,5R,6R,8R,9S,10S,13S,16S,17R,18S,20S)-11-ethyl-8,18,20-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.24,8.01,10.02,6.013,17]icosane-5,9,16-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8000 80.00%
Caco-2 - 0.6322 63.22%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Lysosomes 0.6026 60.26%
OATP2B1 inhibitior - 0.8597 85.97%
OATP1B1 inhibitior + 0.9123 91.23%
OATP1B3 inhibitior + 0.9413 94.13%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.6151 61.51%
P-glycoprotein inhibitior - 0.8884 88.84%
P-glycoprotein substrate + 0.6274 62.74%
CYP3A4 substrate + 0.7018 70.18%
CYP2C9 substrate - 0.8228 82.28%
CYP2D6 substrate + 0.4426 44.26%
CYP3A4 inhibition - 0.8448 84.48%
CYP2C9 inhibition - 0.9097 90.97%
CYP2C19 inhibition - 0.8997 89.97%
CYP2D6 inhibition - 0.9123 91.23%
CYP1A2 inhibition - 0.9414 94.14%
CYP2C8 inhibition + 0.6282 62.82%
CYP inhibitory promiscuity - 0.9484 94.84%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6034 60.34%
Eye corrosion - 0.9882 98.82%
Eye irritation - 0.9113 91.13%
Skin irritation - 0.7737 77.37%
Skin corrosion - 0.9341 93.41%
Ames mutagenesis - 0.5834 58.34%
Human Ether-a-go-go-Related Gene inhibition + 0.7031 70.31%
Micronuclear - 0.5200 52.00%
Hepatotoxicity - 0.5713 57.13%
skin sensitisation - 0.8667 86.67%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.8070 80.70%
Acute Oral Toxicity (c) III 0.3951 39.51%
Estrogen receptor binding + 0.7539 75.39%
Androgen receptor binding + 0.7330 73.30%
Thyroid receptor binding + 0.6612 66.12%
Glucocorticoid receptor binding - 0.5094 50.94%
Aromatase binding + 0.6914 69.14%
PPAR gamma + 0.6342 63.42%
Honey bee toxicity - 0.7553 75.53%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity - 0.6560 65.60%

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 99.36% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.57% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 95.49% 95.93%
CHEMBL279 P35968 Vascular endothelial growth factor receptor 2 95.46% 95.52%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.80% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.77% 85.14%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 91.61% 96.38%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 91.61% 95.17%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 89.54% 89.05%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.06% 100.00%
CHEMBL1871 P10275 Androgen Receptor 86.56% 96.43%
CHEMBL221 P23219 Cyclooxygenase-1 84.83% 90.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.61% 94.45%
CHEMBL2581 P07339 Cathepsin D 83.31% 98.95%
CHEMBL2730 P21980 Protein-glutamine gamma-glutamyltransferase 82.96% 92.38%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 82.75% 95.58%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.58% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.04% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.79% 92.62%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.61% 95.89%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.50% 91.03%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.34% 95.50%
CHEMBL3820 P35557 Hexokinase type IV 80.10% 91.96%

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.
Delphinium leroyi

Cross-Links

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PubChem 162847583
LOTUS LTS0233367
wikiData Q105131636