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Akiramidine

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 40ad203a-15c2-4baa-b8e2-e799899b8498
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Lappaconitine-type diterpenoid alkaloids
IUPAC Name (1R,4S,5S,6S,8R,9S,10S,13S,16S,18S)-11-ethyl-4,6,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-8,13,16-triol
SMILES (Canonical) CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6OC)OC)O)OC)O)O
SMILES (Isomeric) CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]1[C@@H]([C@H](C23)OC)[C@]5(C[C@@H]([C@@H]6CC4C5[C@H]6OC)OC)O)O)O
InChI InChI=1S/C23H37NO6/c1-5-24-10-21(26)7-6-14(25)23-12-8-11-13(28-2)9-22(27,15(12)17(11)29-3)16(20(23)24)18(30-4)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 APNASLZDBOWHLG-QLBXXQNGSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C23H37NO6
Molecular Weight 423.50 g/mol
Exact Mass 423.26208790 g/mol
Topological Polar Surface Area (TPSA) 91.60 Ų
XlogP -0.30
Atomic LogP (AlogP) 0.25
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Akiramidine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8232 82.32%
Caco-2 - 0.5987 59.87%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Lysosomes 0.7067 70.67%
OATP2B1 inhibitior - 0.8580 85.80%
OATP1B1 inhibitior + 0.9314 93.14%
OATP1B3 inhibitior + 0.9440 94.40%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior - 0.6131 61.31%
P-glycoprotein inhibitior - 0.8946 89.46%
P-glycoprotein substrate + 0.5565 55.65%
CYP3A4 substrate + 0.6741 67.41%
CYP2C9 substrate - 0.8228 82.28%
CYP2D6 substrate + 0.4426 44.26%
CYP3A4 inhibition - 0.9484 94.84%
CYP2C9 inhibition - 0.9270 92.70%
CYP2C19 inhibition - 0.9149 91.49%
CYP2D6 inhibition - 0.8844 88.44%
CYP1A2 inhibition - 0.9276 92.76%
CYP2C8 inhibition - 0.6860 68.60%
CYP inhibitory promiscuity - 0.9667 96.67%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6250 62.50%
Eye corrosion - 0.9882 98.82%
Eye irritation - 0.9167 91.67%
Skin irritation - 0.7853 78.53%
Skin corrosion - 0.9264 92.64%
Ames mutagenesis - 0.6370 63.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6878 68.78%
Micronuclear + 0.5200 52.00%
Hepatotoxicity - 0.5672 56.72%
skin sensitisation - 0.8646 86.46%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.8243 82.43%
Acute Oral Toxicity (c) III 0.5605 56.05%
Estrogen receptor binding + 0.6755 67.55%
Androgen receptor binding + 0.6494 64.94%
Thyroid receptor binding + 0.7010 70.10%
Glucocorticoid receptor binding - 0.4813 48.13%
Aromatase binding + 0.6240 62.40%
PPAR gamma + 0.6172 61.72%
Honey bee toxicity - 0.7501 75.01%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity - 0.8125 81.25%

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 99.38% 96.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 97.14% 96.38%
CHEMBL226 P30542 Adenosine A1 receptor 96.32% 95.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.23% 97.25%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 96.10% 95.58%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.05% 97.09%
CHEMBL1871 P10275 Androgen Receptor 91.71% 96.43%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.36% 92.94%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.25% 94.45%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 89.63% 90.24%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 89.56% 95.50%
CHEMBL221 P23219 Cyclooxygenase-1 88.17% 90.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.17% 85.14%
CHEMBL2581 P07339 Cathepsin D 86.97% 98.95%
CHEMBL2730 P21980 Protein-glutamine gamma-glutamyltransferase 86.87% 92.38%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.41% 100.00%
CHEMBL1991 O14920 Inhibitor of nuclear factor kappa B kinase beta subunit 85.96% 97.15%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.75% 95.89%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 84.63% 82.38%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.54% 91.03%
CHEMBL3922 P50579 Methionine aminopeptidase 2 83.53% 97.28%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 83.16% 98.99%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.15% 97.50%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 83.05% 100.00%
CHEMBL228 P31645 Serotonin transporter 81.98% 95.51%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 81.83% 92.86%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.06% 86.33%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 81.05% 87.16%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 80.97% 96.25%
CHEMBL259 P32245 Melanocortin receptor 4 80.84% 95.38%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.50% 97.14%
CHEMBL4588 P22894 Matrix metalloproteinase 8 80.25% 94.66%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.07% 100.00%

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.
Aconitum kirinense

Cross-Links

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PubChem 15867697
LOTUS LTS0214183
wikiData Q104916418