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4-[2-[(11-Ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methoxycarbonyl]anilino]-3-methyl-4-oxobutanoic acid

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 94d0f984-0d51-4415-8de1-d91ac6818afc
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
IUPAC Name 4-[2-[(11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methoxycarbonyl]anilino]-3-methyl-4-oxobutanoic acid
SMILES (Canonical) CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7NC(=O)C(C)CC(=O)O
SMILES (Isomeric) CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7NC(=O)C(C)CC(=O)O
InChI InChI=1S/C37H52N2O11/c1-7-39-17-34(18-50-32(43)20-10-8-9-11-23(20)38-31(42)19(2)14-26(40)41)13-12-25(47-4)36-22-15-21-24(46-3)16-35(44,27(22)28(21)48-5)37(45,33(36)39)30(49-6)29(34)36/h8-11,19,21-22,24-25,27-30,33,44-45H,7,12-18H2,1-6H3,(H,38,42)(H,40,41)
InChI Key FCRRDBSGFPBRDY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H52N2O11
Molecular Weight 700.80 g/mol
Exact Mass 700.35711048 g/mol
Topological Polar Surface Area (TPSA) 173.00 Ų
XlogP -0.90
Atomic LogP (AlogP) 2.19
H-Bond Acceptor 11
H-Bond Donor 4
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-[2-[(11-Ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methoxycarbonyl]anilino]-3-methyl-4-oxobutanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5133 51.33%
Caco-2 - 0.8507 85.07%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.5356 53.56%
OATP2B1 inhibitior - 0.7139 71.39%
OATP1B1 inhibitior + 0.8583 85.83%
OATP1B3 inhibitior + 0.9330 93.30%
MATE1 inhibitior - 0.8646 86.46%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9618 96.18%
P-glycoprotein inhibitior + 0.7588 75.88%
P-glycoprotein substrate + 0.7722 77.22%
CYP3A4 substrate + 0.7285 72.85%
CYP2C9 substrate + 0.5958 59.58%
CYP2D6 substrate - 0.8220 82.20%
CYP3A4 inhibition - 0.7229 72.29%
CYP2C9 inhibition - 0.8411 84.11%
CYP2C19 inhibition - 0.8774 87.74%
CYP2D6 inhibition - 0.8714 87.14%
CYP1A2 inhibition - 0.8947 89.47%
CYP2C8 inhibition + 0.8157 81.57%
CYP inhibitory promiscuity - 0.9267 92.67%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6451 64.51%
Eye corrosion - 0.9890 98.90%
Eye irritation - 0.9254 92.54%
Skin irritation - 0.7782 77.82%
Skin corrosion - 0.9395 93.95%
Ames mutagenesis - 0.6540 65.40%
Human Ether-a-go-go-Related Gene inhibition + 0.7130 71.30%
Micronuclear + 0.8000 80.00%
Hepatotoxicity - 0.5796 57.96%
skin sensitisation - 0.8820 88.20%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.7172 71.72%
Acute Oral Toxicity (c) III 0.6005 60.05%
Estrogen receptor binding + 0.8124 81.24%
Androgen receptor binding + 0.7793 77.93%
Thyroid receptor binding + 0.5416 54.16%
Glucocorticoid receptor binding + 0.7525 75.25%
Aromatase binding + 0.7157 71.57%
PPAR gamma + 0.7434 74.34%
Honey bee toxicity - 0.7255 72.55%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.9299 92.99%

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 99.61% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 98.93% 90.17%
CHEMBL2581 P07339 Cathepsin D 94.60% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.55% 97.25%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 92.77% 96.38%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 91.91% 97.14%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 91.40% 92.67%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.71% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.69% 85.14%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 89.85% 93.03%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.63% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 88.20% 91.19%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.81% 99.23%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 86.74% 94.08%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.39% 82.69%
CHEMBL3776 Q14790 Caspase-8 85.96% 97.06%
CHEMBL5028 O14672 ADAM10 85.56% 97.50%
CHEMBL226 P30542 Adenosine A1 receptor 85.09% 95.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.09% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.98% 95.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.28% 100.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 84.09% 89.62%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.76% 93.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.34% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.98% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.28% 95.89%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 80.74% 96.67%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.67% 91.07%

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 shawurense
Delphinium umbrosum

Cross-Links

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PubChem 74344384
LOTUS LTS0024558
wikiData Q104993299