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[(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-11-ethyl-5,7,14-trihydroxy-6,8,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-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 d37b08f9-4d1f-4f7b-9c05-69e9f5e376d3
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
IUPAC Name [(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-11-ethyl-5,7,14-trihydroxy-6,8,16,18-tetramethoxy-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(C6C4CC(C6OC(=O)C7=CC=C(C=C7)OC)(C(C5O)OC)O)OC)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@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=C(C=C7)OC)([C@H]([C@@H]5O)OC)O)OC)OC)OC)O)COC
InChI InChI=1S/C34H49NO11/c1-8-35-15-31(16-40-2)20(36)13-21(42-4)33-19-14-32(39)28(46-30(38)17-9-11-18(41-3)12-10-17)22(19)34(45-7,27(37)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h9-12,19-29,36-37,39H,8,13-16H2,1-7H3/t19-,20-,21+,22-,23+,24+,25-,26-,27+,28-,29+,31+,32-,33+,34-/m1/s1
InChI Key DWVVOMRTTNVOTP-NPVHKAFCSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H49NO11
Molecular Weight 647.80 g/mol
Exact Mass 647.33056138 g/mol
Topological Polar Surface Area (TPSA) 146.00 Ų
XlogP 0.20
Atomic LogP (AlogP) 0.74
H-Bond Acceptor 12
H-Bond Donor 3
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-11-ethyl-5,7,14-trihydroxy-6,8,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-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 + 0.8224 82.24%
Caco-2 - 0.8160 81.60%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Lysosomes 0.6099 60.99%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9222 92.22%
OATP1B3 inhibitior + 0.9457 94.57%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8705 87.05%
P-glycoprotein inhibitior + 0.6885 68.85%
P-glycoprotein substrate + 0.7212 72.12%
CYP3A4 substrate + 0.7206 72.06%
CYP2C9 substrate - 0.8137 81.37%
CYP2D6 substrate - 0.6566 65.66%
CYP3A4 inhibition - 0.8628 86.28%
CYP2C9 inhibition - 0.8874 88.74%
CYP2C19 inhibition - 0.8669 86.69%
CYP2D6 inhibition - 0.8828 88.28%
CYP1A2 inhibition - 0.8934 89.34%
CYP2C8 inhibition + 0.7361 73.61%
CYP inhibitory promiscuity - 0.8693 86.93%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5751 57.51%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9124 91.24%
Skin irritation - 0.7819 78.19%
Skin corrosion - 0.9409 94.09%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7417 74.17%
Micronuclear + 0.5500 55.00%
Hepatotoxicity + 0.7000 70.00%
skin sensitisation - 0.8650 86.50%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.9601 96.01%
Acute Oral Toxicity (c) I 0.6132 61.32%
Estrogen receptor binding + 0.7839 78.39%
Androgen receptor binding + 0.7002 70.02%
Thyroid receptor binding + 0.5760 57.60%
Glucocorticoid receptor binding - 0.6156 61.56%
Aromatase binding + 0.6900 69.00%
PPAR gamma + 0.7349 73.49%
Honey bee toxicity - 0.8025 80.25%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.8702 87.02%

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 99.53% 96.09%
CHEMBL4208 P20618 Proteasome component C5 95.22% 90.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.84% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 92.99% 90.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.20% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.93% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.36% 85.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.32% 92.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.93% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 88.78% 91.19%
CHEMBL2581 P07339 Cathepsin D 88.10% 98.95%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.42% 96.00%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 86.31% 81.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.00% 95.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.67% 96.77%
CHEMBL2535 P11166 Glucose transporter 84.29% 98.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.71% 99.23%
CHEMBL261 P00915 Carbonic anhydrase I 83.49% 96.76%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.16% 97.25%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 81.97% 94.97%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 81.78% 87.67%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.64% 99.17%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.52% 92.94%
CHEMBL1951 P21397 Monoamine oxidase A 81.47% 91.49%
CHEMBL1741221 Q9Y4P1 Cysteine protease ATG4B 80.63% 87.50%

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 japonicum

Cross-Links

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PubChem 101600903
LOTUS LTS0122176
wikiData Q104990791