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[11-Ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-(2-methylpropanoyloxy)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate

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 f5099c0b-edc1-46e1-b6ac-fc9c36cc4aeb
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
IUPAC Name [11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-(2-methylpropanoyloxy)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate
SMILES (Canonical) CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC(=O)C(C)C)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)CC(C8=O)C
SMILES (Isomeric) CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC(=O)C(C)C)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)CC(C8=O)C
InChI InChI=1S/C40H54N2O11/c1-8-41-18-37(19-52-35(46)22-11-9-10-12-25(22)42-28(43)15-21(4)33(42)44)14-13-27(50-6)39-24-16-23-26(49-5)17-38(47,29(24)30(23)53-34(45)20(2)3)40(48,36(39)41)32(51-7)31(37)39/h9-12,20-21,23-24,26-27,29-32,36,47-48H,8,13-19H2,1-7H3
InChI Key XHBNFOLVAHXXMZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H54N2O11
Molecular Weight 738.90 g/mol
Exact Mass 738.37276054 g/mol
Topological Polar Surface Area (TPSA) 161.00 Ų
XlogP 2.10
Atomic LogP (AlogP) 2.59
H-Bond Acceptor 12
H-Bond Donor 2
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [11-Ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-(2-methylpropanoyloxy)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7896 78.96%
Caco-2 - 0.8297 82.97%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.6539 65.39%
OATP2B1 inhibitior - 0.8584 85.84%
OATP1B1 inhibitior + 0.8363 83.63%
OATP1B3 inhibitior + 0.9240 92.40%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9861 98.61%
P-glycoprotein inhibitior + 0.7917 79.17%
P-glycoprotein substrate + 0.7693 76.93%
CYP3A4 substrate + 0.7418 74.18%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7782 77.82%
CYP3A4 inhibition - 0.7874 78.74%
CYP2C9 inhibition - 0.8899 88.99%
CYP2C19 inhibition - 0.8672 86.72%
CYP2D6 inhibition - 0.9299 92.99%
CYP1A2 inhibition - 0.9339 93.39%
CYP2C8 inhibition + 0.7597 75.97%
CYP inhibitory promiscuity - 0.9483 94.83%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6127 61.27%
Eye corrosion - 0.9878 98.78%
Eye irritation - 0.9190 91.90%
Skin irritation - 0.7896 78.96%
Skin corrosion - 0.9334 93.34%
Ames mutagenesis - 0.7140 71.40%
Human Ether-a-go-go-Related Gene inhibition + 0.6835 68.35%
Micronuclear + 0.7600 76.00%
Hepatotoxicity - 0.5869 58.69%
skin sensitisation - 0.8812 88.12%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.8946 89.46%
Acute Oral Toxicity (c) III 0.6039 60.39%
Estrogen receptor binding + 0.8486 84.86%
Androgen receptor binding + 0.7705 77.05%
Thyroid receptor binding + 0.5472 54.72%
Glucocorticoid receptor binding + 0.7176 71.76%
Aromatase binding + 0.6931 69.31%
PPAR gamma + 0.7778 77.78%
Honey bee toxicity - 0.6707 67.07%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9525 95.25%

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 99.53% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.35% 97.25%
CHEMBL2581 P07339 Cathepsin D 97.51% 98.95%
CHEMBL299 P17252 Protein kinase C alpha 96.31% 98.03%
CHEMBL221 P23219 Cyclooxygenase-1 95.59% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.30% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.07% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.09% 85.14%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 92.47% 88.42%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.05% 86.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.57% 97.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.89% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.70% 95.56%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.33% 82.69%
CHEMBL2996 Q05655 Protein kinase C delta 87.85% 97.79%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 86.87% 89.62%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.86% 92.62%
CHEMBL340 P08684 Cytochrome P450 3A4 85.88% 91.19%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.78% 91.07%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 85.41% 92.67%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.06% 96.47%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.72% 99.23%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.52% 93.03%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.56% 95.89%
CHEMBL202 P00374 Dihydrofolate reductase 80.46% 89.92%

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 pentagynum

Cross-Links

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PubChem 73817318
LOTUS LTS0020393
wikiData Q105327973