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[(1R,2S,3S,4S,5R,6S,8R,12S,13S,16S,19S,20R,21S)-14-ethyl-2-hydroxy-4,6,19,21-tetramethoxy-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-16-yl] 2-[(3S)-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 1cbdd7e8-79c1-4dac-92ba-02a8463ffe11
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Lappaconitine-type diterpenoid alkaloids
IUPAC Name [(1R,2S,3S,4S,5R,6S,8R,12S,13S,16S,19S,20R,21S)-14-ethyl-2-hydroxy-4,6,19,21-tetramethoxy-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-16-yl] 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H48N2O11/c1-7-38-17-33(50-31(42)20-10-8-9-11-22(20)39-25(40)14-19(2)30(39)41)13-12-24(45-4)36-28(33)29(47-6)37(32(36)38)35(48-18-49-37)16-23(44-3)21-15-34(36,43)27(35)26(21)46-5/h8-11,19,21,23-24,26-29,32,43H,7,12-18H2,1-6H3/t19-,21+,23-,24-,26-,27-,28+,29-,32-,33+,34-,35+,36+,37+/m0/s1
InChI Key KTRGHLZBDIJZLQ-KIDVIXTCSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C37H48N2O11
Molecular Weight 696.80 g/mol
Exact Mass 696.32581035 g/mol
Topological Polar Surface Area (TPSA) 143.00 Ų
XlogP 0.70
Atomic LogP (AlogP) 1.92
H-Bond Acceptor 12
H-Bond Donor 1
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,2S,3S,4S,5R,6S,8R,12S,13S,16S,19S,20R,21S)-14-ethyl-2-hydroxy-4,6,19,21-tetramethoxy-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-16-yl] 2-[(3S)-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 + 0.8360 83.60%
Caco-2 - 0.8168 81.68%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.4337 43.37%
OATP2B1 inhibitior - 0.7197 71.97%
OATP1B1 inhibitior + 0.8607 86.07%
OATP1B3 inhibitior + 0.9346 93.46%
MATE1 inhibitior - 0.8820 88.20%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9892 98.92%
P-glycoprotein inhibitior + 0.7855 78.55%
P-glycoprotein substrate + 0.7195 71.95%
CYP3A4 substrate + 0.7283 72.83%
CYP2C9 substrate - 0.8092 80.92%
CYP2D6 substrate - 0.8057 80.57%
CYP3A4 inhibition + 0.5224 52.24%
CYP2C9 inhibition - 0.7808 78.08%
CYP2C19 inhibition - 0.7389 73.89%
CYP2D6 inhibition - 0.8839 88.39%
CYP1A2 inhibition - 0.9288 92.88%
CYP2C8 inhibition + 0.7361 73.61%
CYP inhibitory promiscuity - 0.8329 83.29%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6122 61.22%
Eye corrosion - 0.9871 98.71%
Eye irritation - 0.9235 92.35%
Skin irritation - 0.7966 79.66%
Skin corrosion - 0.9358 93.58%
Ames mutagenesis - 0.6670 66.70%
Human Ether-a-go-go-Related Gene inhibition + 0.8448 84.48%
Micronuclear + 0.7100 71.00%
Hepatotoxicity - 0.5467 54.67%
skin sensitisation - 0.8766 87.66%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.7139 71.39%
Acute Oral Toxicity (c) III 0.5960 59.60%
Estrogen receptor binding + 0.8156 81.56%
Androgen receptor binding + 0.7751 77.51%
Thyroid receptor binding + 0.5175 51.75%
Glucocorticoid receptor binding + 0.6987 69.87%
Aromatase binding + 0.6722 67.22%
PPAR gamma + 0.7565 75.65%
Honey bee toxicity - 0.7090 70.90%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9160 91.60%

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 98.92% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.17% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.14% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.48% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.69% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.07% 86.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.35% 97.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.54% 97.09%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 88.86% 88.42%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.92% 99.23%
CHEMBL221 P23219 Cyclooxygenase-1 85.21% 90.17%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.50% 93.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.35% 94.45%
CHEMBL230 P35354 Cyclooxygenase-2 84.08% 89.63%
CHEMBL1902 P62942 FK506-binding protein 1A 83.68% 97.05%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.53% 89.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.99% 93.04%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.87% 92.62%
CHEMBL5028 O14672 ADAM10 81.66% 97.50%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.26% 97.33%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 80.80% 94.80%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.75% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.13% 96.00%

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 elatum

Cross-Links

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PubChem 162944941
LOTUS LTS0273886
wikiData Q105145941