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[(1S,2R,3R,4R,5S,6S,8S,9R,10R,16S,17R,18S)-8-ethoxy-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-14-en-4-yl] 4-methoxybenzoate

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 c9dc0166-ee5c-4fdd-81a4-1fb974491665
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
IUPAC Name [(1S,2R,3R,4R,5S,6S,8S,9R,10R,16S,17R,18S)-8-ethoxy-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-14-en-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)COC
SMILES (Isomeric) CCN1CC2(C=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)COC
InChI InChI=1S/C35H49NO9/c1-8-36-18-32(19-39-3)15-14-23(41-5)35-22-16-33(38)24(42-6)17-34(44-9-2,26(29(35)36)27(43-7)28(32)35)25(22)30(33)45-31(37)20-10-12-21(40-4)13-11-20/h10-15,22-30,38H,8-9,16-19H2,1-7H3/t22-,23+,24+,25-,26+,27-,28-,29-,30-,32?,33+,34+,35+/m1/s1
InChI Key UYZMNHRBMGHMRG-BAZDPOMFSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H49NO9
Molecular Weight 627.80 g/mol
Exact Mass 627.34073214 g/mol
Topological Polar Surface Area (TPSA) 105.00 Ų
XlogP 2.40
Atomic LogP (AlogP) 2.96
H-Bond Acceptor 10
H-Bond Donor 1
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,2R,3R,4R,5S,6S,8S,9R,10R,16S,17R,18S)-8-ethoxy-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-14-en-4-yl] 4-methoxybenzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9652 96.52%
Caco-2 - 0.7723 77.23%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Lysosomes 0.4363 43.63%
OATP2B1 inhibitior - 0.8582 85.82%
OATP1B1 inhibitior + 0.8739 87.39%
OATP1B3 inhibitior + 0.9397 93.97%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9819 98.19%
P-glycoprotein inhibitior + 0.8235 82.35%
P-glycoprotein substrate + 0.7044 70.44%
CYP3A4 substrate + 0.7219 72.19%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7221 72.21%
CYP3A4 inhibition - 0.7320 73.20%
CYP2C9 inhibition - 0.8732 87.32%
CYP2C19 inhibition - 0.8438 84.38%
CYP2D6 inhibition - 0.8205 82.05%
CYP1A2 inhibition - 0.8831 88.31%
CYP2C8 inhibition + 0.7364 73.64%
CYP inhibitory promiscuity - 0.8758 87.58%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5469 54.69%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.9257 92.57%
Skin irritation - 0.7823 78.23%
Skin corrosion - 0.9410 94.10%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8129 81.29%
Micronuclear - 0.5041 50.41%
Hepatotoxicity + 0.5625 56.25%
skin sensitisation - 0.8454 84.54%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.7795 77.95%
Acute Oral Toxicity (c) III 0.3926 39.26%
Estrogen receptor binding + 0.8240 82.40%
Androgen receptor binding + 0.7480 74.80%
Thyroid receptor binding + 0.5851 58.51%
Glucocorticoid receptor binding + 0.6124 61.24%
Aromatase binding + 0.7212 72.12%
PPAR gamma + 0.7420 74.20%
Honey bee toxicity - 0.8015 80.15%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9387 93.87%

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 99.67% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 96.80% 90.17%
CHEMBL4208 P20618 Proteasome component C5 95.56% 90.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.83% 86.33%
CHEMBL2581 P07339 Cathepsin D 90.97% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.68% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.49% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.37% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.26% 94.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.08% 92.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.26% 97.09%
CHEMBL3492 P49721 Proteasome Macropain subunit 86.57% 90.24%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 86.04% 81.11%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 85.95% 87.67%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.79% 96.00%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 84.33% 94.08%
CHEMBL1868 P17948 Vascular endothelial growth factor receptor 1 83.92% 96.47%
CHEMBL340 P08684 Cytochrome P450 3A4 83.69% 91.19%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.40% 91.07%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.25% 92.94%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 82.87% 94.97%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 80.90% 91.11%

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 episcopale

Cross-Links

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PubChem 163187104
LOTUS LTS0005404
wikiData Q105282067