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(1S,2S,3S,4S,5R,6R,8S,9R,10R,13R,16R,17R,18R)-11-ethyl-6,8-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,16,18-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 fcc37f7c-a8c9-4c36-96d1-cf5429605e09
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
IUPAC Name (1S,2S,3S,4S,5R,6R,8S,9R,10R,13R,16R,17R,18R)-11-ethyl-6,8-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,16,18-triol
SMILES (Canonical) CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6O)OC)OC)O)O)C
SMILES (Isomeric) CCN1C[C@@]2(CC[C@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@@]5(C[C@H]([C@@H]6C[C@H]4[C@H]5[C@H]6O)OC)OC)O)O)C
InChI InChI=1S/C23H37NO5/c1-5-24-10-21(2)7-6-14(25)23-12-8-11-13(28-3)9-22(29-4,15(12)17(11)26)16(20(23)24)18(27)19(21)23/h11-20,25-27H,5-10H2,1-4H3/t11-,12-,13+,14+,15-,16-,17-,18-,19+,20+,21-,22-,23-/m0/s1
InChI Key YNOQXHSVHMKQJS-CEMIRNGBSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C23H37NO5
Molecular Weight 407.50 g/mol
Exact Mass 407.26717328 g/mol
Topological Polar Surface Area (TPSA) 82.40 Ų
XlogP 0.60
Atomic LogP (AlogP) 0.88
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,2S,3S,4S,5R,6R,8S,9R,10R,13R,16R,17R,18R)-11-ethyl-6,8-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,16,18-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8864 88.64%
Caco-2 - 0.5216 52.16%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Lysosomes 0.6794 67.94%
OATP2B1 inhibitior - 0.8584 85.84%
OATP1B1 inhibitior + 0.9319 93.19%
OATP1B3 inhibitior + 0.9409 94.09%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior - 0.6258 62.58%
P-glycoprotein inhibitior - 0.8914 89.14%
P-glycoprotein substrate + 0.5541 55.41%
CYP3A4 substrate + 0.6706 67.06%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate + 0.5122 51.22%
CYP3A4 inhibition - 0.9242 92.42%
CYP2C9 inhibition - 0.9176 91.76%
CYP2C19 inhibition - 0.9206 92.06%
CYP2D6 inhibition - 0.9111 91.11%
CYP1A2 inhibition - 0.9280 92.80%
CYP2C8 inhibition + 0.4659 46.59%
CYP inhibitory promiscuity - 0.9743 97.43%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6235 62.35%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.8997 89.97%
Skin irritation - 0.7769 77.69%
Skin corrosion - 0.9241 92.41%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6849 68.49%
Micronuclear - 0.5300 53.00%
Hepatotoxicity - 0.5351 53.51%
skin sensitisation - 0.8687 86.87%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.8352 83.52%
Acute Oral Toxicity (c) III 0.5431 54.31%
Estrogen receptor binding + 0.6814 68.14%
Androgen receptor binding + 0.6645 66.45%
Thyroid receptor binding + 0.7546 75.46%
Glucocorticoid receptor binding - 0.4746 47.46%
Aromatase binding + 0.6697 66.97%
PPAR gamma + 0.5477 54.77%
Honey bee toxicity - 0.7186 71.86%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity - 0.6119 61.19%

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 99.30% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.07% 97.25%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 96.70% 95.58%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.54% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 90.06% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.36% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.59% 85.14%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 88.28% 96.38%
CHEMBL1871 P10275 Androgen Receptor 87.74% 96.43%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 87.07% 91.03%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.02% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.12% 95.89%
CHEMBL228 P31645 Serotonin transporter 84.58% 95.51%
CHEMBL204 P00734 Thrombin 84.44% 96.01%
CHEMBL4040 P28482 MAP kinase ERK2 84.37% 83.82%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.25% 92.94%
CHEMBL237 P41145 Kappa opioid receptor 83.94% 98.10%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.35% 96.77%
CHEMBL218 P21554 Cannabinoid CB1 receptor 83.19% 96.61%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.07% 92.62%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 81.81% 82.38%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 81.40% 98.99%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.29% 95.50%
CHEMBL5600 P27448 Serine/threonine-protein kinase c-TAK1 80.60% 88.81%
CHEMBL221 P23219 Cyclooxygenase-1 80.46% 90.17%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.37% 97.50%
CHEMBL2581 P07339 Cathepsin D 80.36% 98.95%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 80.08% 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.
Delphinium favargeri

Cross-Links

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PubChem 163106752
LOTUS LTS0134394
wikiData Q105351046