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(1S,2R,4S,5R,6R,8R,9S,10S,13S,16S,17R,18S,20S)-11-ethyl-18,20-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.24,8.01,10.02,6.013,17]icosane-5,8,9,16-tetrol

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 493c5e55-71e3-4ceb-99a0-3d366219d424
Taxonomy Organoheterocyclic compounds > Azepanes
IUPAC Name (1S,2R,4S,5R,6R,8R,9S,10S,13S,16S,17R,18S,20S)-11-ethyl-18,20-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.24,8.01,10.02,6.013,17]icosane-5,8,9,16-tetrol
SMILES (Canonical) CCN1CC2(CCC(C34C2C(C(C31)(C5(CC6C4CC(C6O)C(C5)OC)O)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)O)O)OC)O)COC
InChI InChI=1S/C25H41NO7/c1-5-26-11-22(12-31-2)7-6-17(27)24-15-8-13-16(32-3)10-23(29,9-14(15)18(13)28)25(30,21(24)26)20(33-4)19(22)24/h13-21,27-30H,5-12H2,1-4H3/t13-,14-,15-,16+,17+,18+,19-,20+,21+,22+,23-,24+,25-/m1/s1
InChI Key BWOVBUJCJDASBC-WPENWWETSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C25H41NO7
Molecular Weight 467.60 g/mol
Exact Mass 467.28830265 g/mol
Topological Polar Surface Area (TPSA) 112.00 Ų
XlogP -0.80
Atomic LogP (AlogP) 0.01
H-Bond Acceptor 8
H-Bond Donor 4
Rotatable Bonds 5

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-18,20-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.24,8.01,10.02,6.013,17]icosane-5,8,9,16-tetrol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6752 67.52%
Caco-2 - 0.6724 67.24%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Lysosomes 0.5931 59.31%
OATP2B1 inhibitior - 0.8592 85.92%
OATP1B1 inhibitior + 0.9223 92.23%
OATP1B3 inhibitior + 0.9392 93.92%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior - 0.5000 50.00%
P-glycoprotein inhibitior - 0.8920 89.20%
P-glycoprotein substrate + 0.5929 59.29%
CYP3A4 substrate + 0.7044 70.44%
CYP2C9 substrate - 0.8202 82.02%
CYP2D6 substrate + 0.3924 39.24%
CYP3A4 inhibition - 0.8536 85.36%
CYP2C9 inhibition - 0.9071 90.71%
CYP2C19 inhibition - 0.9078 90.78%
CYP2D6 inhibition - 0.9231 92.31%
CYP1A2 inhibition - 0.9356 93.56%
CYP2C8 inhibition + 0.5615 56.15%
CYP inhibitory promiscuity - 0.9714 97.14%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6008 60.08%
Eye corrosion - 0.9876 98.76%
Eye irritation - 0.9154 91.54%
Skin irritation - 0.7706 77.06%
Skin corrosion - 0.9317 93.17%
Ames mutagenesis - 0.6434 64.34%
Human Ether-a-go-go-Related Gene inhibition + 0.6871 68.71%
Micronuclear + 0.5300 53.00%
Hepatotoxicity - 0.5463 54.63%
skin sensitisation - 0.8632 86.32%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.8621 86.21%
Acute Oral Toxicity (c) III 0.4482 44.82%
Estrogen receptor binding + 0.7347 73.47%
Androgen receptor binding + 0.7111 71.11%
Thyroid receptor binding + 0.6555 65.55%
Glucocorticoid receptor binding - 0.5209 52.09%
Aromatase binding + 0.6698 66.98%
PPAR gamma + 0.5954 59.54%
Honey bee toxicity - 0.7754 77.54%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity - 0.6257 62.57%

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 99.11% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.95% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.33% 97.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 95.03% 96.38%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.67% 85.14%
CHEMBL226 P30542 Adenosine A1 receptor 93.83% 95.93%
CHEMBL279 P35968 Vascular endothelial growth factor receptor 2 91.51% 95.52%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 90.20% 89.05%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 89.35% 95.17%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 87.16% 95.58%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.10% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.67% 94.45%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.41% 96.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.07% 91.11%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.59% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.95% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.32% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 82.30% 90.17%
CHEMBL259 P32245 Melanocortin receptor 4 81.60% 95.38%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.58% 92.62%
CHEMBL2996 Q05655 Protein kinase C delta 81.31% 97.79%
CHEMBL1871 P10275 Androgen Receptor 81.06% 96.43%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.53% 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.
Delphinium leroyi

Cross-Links

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PubChem 163026350
LOTUS LTS0189115
wikiData Q104947480