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

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 a12900a7-7ad8-490a-8066-a6843c720389
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
IUPAC Name [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-4-acetyloxy-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-acetamidobenzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H48N2O10/c1-7-37-16-32(17-46-30(40)20-10-8-9-11-23(20)36-18(2)38)13-12-25(44-5)34-22-14-21-24(43-4)15-33(41,26(22)27(21)47-19(3)39)35(42,31(34)37)29(45-6)28(32)34/h8-11,21-22,24-29,31,41-42H,7,12-17H2,1-6H3,(H,36,38)/t21-,22-,24+,25+,26-,27+,28-,29+,31+,32+,33-,34+,35-/m1/s1
InChI Key QFEWDYKEKVVRHZ-QVKHUSFCSA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C35H48N2O10
Molecular Weight 656.80 g/mol
Exact Mass 656.33089573 g/mol
Topological Polar Surface Area (TPSA) 153.00 Ų
XlogP 1.40
Atomic LogP (AlogP) 2.01
H-Bond Acceptor 11
H-Bond Donor 3
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5988 59.88%
Caco-2 - 0.8326 83.26%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.5690 56.90%
OATP2B1 inhibitior - 0.7176 71.76%
OATP1B1 inhibitior + 0.8530 85.30%
OATP1B3 inhibitior + 0.9353 93.53%
MATE1 inhibitior - 0.8046 80.46%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9590 95.90%
P-glycoprotein inhibitior + 0.7445 74.45%
P-glycoprotein substrate + 0.7558 75.58%
CYP3A4 substrate + 0.7430 74.30%
CYP2C9 substrate - 0.5968 59.68%
CYP2D6 substrate - 0.8080 80.80%
CYP3A4 inhibition - 0.7761 77.61%
CYP2C9 inhibition - 0.8456 84.56%
CYP2C19 inhibition - 0.8740 87.40%
CYP2D6 inhibition - 0.8667 86.67%
CYP1A2 inhibition - 0.8812 88.12%
CYP2C8 inhibition + 0.8095 80.95%
CYP inhibitory promiscuity - 0.9336 93.36%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6572 65.72%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9240 92.40%
Skin irritation - 0.7827 78.27%
Skin corrosion - 0.9388 93.88%
Ames mutagenesis - 0.6640 66.40%
Human Ether-a-go-go-Related Gene inhibition + 0.7467 74.67%
Micronuclear + 0.8100 81.00%
Hepatotoxicity - 0.6617 66.17%
skin sensitisation - 0.8809 88.09%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.5841 58.41%
Acute Oral Toxicity (c) III 0.6035 60.35%
Estrogen receptor binding + 0.8407 84.07%
Androgen receptor binding + 0.7655 76.55%
Thyroid receptor binding + 0.5838 58.38%
Glucocorticoid receptor binding + 0.6862 68.62%
Aromatase binding + 0.7245 72.45%
PPAR gamma + 0.7526 75.26%
Honey bee toxicity - 0.7120 71.20%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.6000 60.00%
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 99.39% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.41% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.33% 97.25%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 93.16% 92.67%
CHEMBL221 P23219 Cyclooxygenase-1 92.83% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.50% 97.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 91.25% 82.69%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.03% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 90.84% 91.19%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.40% 97.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.25% 94.45%
CHEMBL2581 P07339 Cathepsin D 87.32% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.48% 94.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.20% 91.11%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.92% 93.03%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.74% 99.23%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 85.55% 96.67%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 84.21% 97.21%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 83.63% 89.62%
CHEMBL5028 O14672 ADAM10 83.40% 97.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.38% 92.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.94% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.66% 91.07%
CHEMBL2996 Q05655 Protein kinase C delta 81.73% 97.79%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.72% 95.56%
CHEMBL226 P30542 Adenosine A1 receptor 80.78% 95.93%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 101596819
LOTUS LTS0066306
wikiData Q104399200