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[(1S,2S,3S,4R,5S,6S,8S,9S,10S,13S,16R,17S,18S)-11-ethyl-2,4-dihydroxy-6,8,16-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-18-yl] acetate

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 f8d2b31b-35dd-4105-b47d-47146032c7dc
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
IUPAC Name [(1S,2S,3S,4R,5S,6S,8S,9S,10S,13S,16R,17S,18S)-11-ethyl-2,4-dihydroxy-6,8,16-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-18-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C26H41NO7/c1-7-27-12-23(3)9-8-16(32-5)26-21(23)19(34-13(2)28)17(22(26)27)24(33-6)11-15(31-4)14-10-25(26,30)20(24)18(14)29/h14-22,29-30H,7-12H2,1-6H3/t14-,15+,16-,17-,18-,19-,20-,21+,22+,23-,24+,25+,26+/m1/s1
InChI Key PCMODMYFPNGCEW-XBZQUKKHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H41NO7
Molecular Weight 479.60 g/mol
Exact Mass 479.28830265 g/mol
Topological Polar Surface Area (TPSA) 97.70 Ų
XlogP 0.70
Atomic LogP (AlogP) 1.22
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7162 71.62%
Caco-2 - 0.5958 59.58%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Lysosomes 0.6523 65.23%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9227 92.27%
OATP1B3 inhibitior + 0.9396 93.96%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.5631 56.31%
P-glycoprotein inhibitior - 0.7236 72.36%
P-glycoprotein substrate + 0.5443 54.43%
CYP3A4 substrate + 0.6978 69.78%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7413 74.13%
CYP3A4 inhibition - 0.9499 94.99%
CYP2C9 inhibition - 0.9059 90.59%
CYP2C19 inhibition - 0.9139 91.39%
CYP2D6 inhibition - 0.9481 94.81%
CYP1A2 inhibition - 0.9182 91.82%
CYP2C8 inhibition + 0.4916 49.16%
CYP inhibitory promiscuity - 0.9660 96.60%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6168 61.68%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9309 93.09%
Skin irritation - 0.7667 76.67%
Skin corrosion - 0.9350 93.50%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6626 66.26%
Micronuclear + 0.5200 52.00%
Hepatotoxicity - 0.5412 54.12%
skin sensitisation - 0.8725 87.25%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.6073 60.73%
Acute Oral Toxicity (c) III 0.3806 38.06%
Estrogen receptor binding + 0.7827 78.27%
Androgen receptor binding + 0.7092 70.92%
Thyroid receptor binding + 0.6148 61.48%
Glucocorticoid receptor binding - 0.5082 50.82%
Aromatase binding + 0.6800 68.00%
PPAR gamma + 0.7085 70.85%
Honey bee toxicity - 0.7260 72.60%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity - 0.4213 42.13%

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 99.46% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 98.69% 83.82%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.44% 97.25%
CHEMBL204 P00734 Thrombin 98.14% 96.01%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.62% 94.45%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 93.59% 95.58%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.19% 96.77%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.20% 85.14%
CHEMBL2581 P07339 Cathepsin D 89.18% 98.95%
CHEMBL5255 O00206 Toll-like receptor 4 88.44% 92.50%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 88.29% 95.36%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 88.16% 94.33%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 88.12% 89.05%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.86% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.44% 92.94%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.89% 93.00%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 85.06% 97.50%
CHEMBL3922 P50579 Methionine aminopeptidase 2 84.82% 97.28%
CHEMBL340 P08684 Cytochrome P450 3A4 84.76% 91.19%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.33% 95.89%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.56% 91.03%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 82.79% 94.78%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.67% 97.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.31% 92.62%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.88% 97.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.51% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 81.38% 91.11%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 81.05% 82.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.53% 100.00%
CHEMBL279 P35968 Vascular endothelial growth factor receptor 2 80.06% 95.52%

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 munzianum

Cross-Links

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PubChem 163105483
LOTUS LTS0258212
wikiData Q105205856