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8-O-Ethylyunaconitine

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 b09fee53-d36b-425e-a783-5384591c865d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
IUPAC Name [(1S,2R,3R,4R,5S,6S,8R,9R,10R,13R,14R,16S,17S,18R)-8-ethoxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate
SMILES (Canonical) CCN1CC2(C(CC(C34C2C(C(C31)C5(CC(C6(CC4C5C6OC(=O)C7=CC=C(C=C7)OC)O)OC)OCC)OC)OC)O)COC
SMILES (Isomeric) CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@]5(C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC=C(C=C7)OC)O)OC)OCC)OC)OC)O)COC
InChI InChI=1S/C35H51NO10/c1-8-36-17-32(18-40-3)22(37)14-23(42-5)35-21-15-33(39)24(43-6)16-34(45-9-2,26(29(35)36)27(44-7)28(32)35)25(21)30(33)46-31(38)19-10-12-20(41-4)13-11-19/h10-13,21-30,37,39H,8-9,14-18H2,1-7H3/t21-,22-,23+,24+,25-,26+,27+,28-,29-,30-,32+,33+,34-,35+/m1/s1
InChI Key YBCOIJNAMJAFSO-IWXJPZPUSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C35H51NO10
Molecular Weight 645.80 g/mol
Exact Mass 645.35129682 g/mol
Topological Polar Surface Area (TPSA) 125.00 Ų
XlogP 1.60
Atomic LogP (AlogP) 2.16
H-Bond Acceptor 11
H-Bond Donor 2
Rotatable Bonds 11

Synonyms

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O-Deacetyl-O8-ethylyunaconitine
(1alpha,3alpha,6alpha,8beta,13beta,14alpha,16beta)-20-ethyl-8-ethoxy-3,13-dihydroxy-1,6,16- trimethoxy-4-(methoxymethyl)aconitan-14-yl 4-methoxybenzoate

2D Structure

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2D Structure of 8-O-Ethylyunaconitine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9340 93.40%
Caco-2 - 0.7989 79.89%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Lysosomes 0.5119 51.19%
OATP2B1 inhibitior - 0.8592 85.92%
OATP1B1 inhibitior + 0.9031 90.31%
OATP1B3 inhibitior + 0.9414 94.14%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9559 95.59%
P-glycoprotein inhibitior + 0.7352 73.52%
P-glycoprotein substrate + 0.7383 73.83%
CYP3A4 substrate + 0.7218 72.18%
CYP2C9 substrate - 0.8137 81.37%
CYP2D6 substrate - 0.6566 65.66%
CYP3A4 inhibition - 0.7799 77.99%
CYP2C9 inhibition - 0.8916 89.16%
CYP2C19 inhibition - 0.8626 86.26%
CYP2D6 inhibition - 0.8527 85.27%
CYP1A2 inhibition - 0.8852 88.52%
CYP2C8 inhibition + 0.7322 73.22%
CYP inhibitory promiscuity - 0.9054 90.54%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5653 56.53%
Eye corrosion - 0.9911 99.11%
Eye irritation - 0.9159 91.59%
Skin irritation - 0.7949 79.49%
Skin corrosion - 0.9460 94.60%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7715 77.15%
Micronuclear + 0.5500 55.00%
Hepatotoxicity + 0.6125 61.25%
skin sensitisation - 0.8618 86.18%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.8097 80.97%
Acute Oral Toxicity (c) I 0.4832 48.32%
Estrogen receptor binding + 0.7809 78.09%
Androgen receptor binding + 0.7291 72.91%
Thyroid receptor binding + 0.5318 53.18%
Glucocorticoid receptor binding - 0.5439 54.39%
Aromatase binding + 0.7277 72.77%
PPAR gamma + 0.7210 72.10%
Honey bee toxicity - 0.7782 77.82%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.8759 87.59%

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 99.65% 96.09%
CHEMBL4208 P20618 Proteasome component C5 97.19% 90.00%
CHEMBL221 P23219 Cyclooxygenase-1 96.02% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.16% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.86% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.04% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.99% 94.00%
CHEMBL3492 P49721 Proteasome Macropain subunit 88.97% 90.24%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 88.92% 81.11%
CHEMBL2581 P07339 Cathepsin D 87.86% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.84% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.72% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.06% 96.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.44% 92.62%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.36% 92.94%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 85.14% 94.08%
CHEMBL340 P08684 Cytochrome P450 3A4 84.89% 91.19%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 83.90% 87.67%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.82% 97.25%
CHEMBL2535 P11166 Glucose transporter 81.16% 98.75%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 80.81% 94.97%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.45% 97.28%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.09% 96.90%
CHEMBL4040 P28482 MAP kinase ERK2 80.00% 83.82%

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 forrestii
Pinus mugo

Cross-Links

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PubChem 102469270
NPASS NPC301335
LOTUS LTS0142285
wikiData Q105345760