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(2R)-4-[2-[[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-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]-2-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 8476a59e-ff9b-44fb-a1bd-31ab04cb4296
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
IUPAC Name (2R)-4-[2-[[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-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]-2-methyl-4-oxobutanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H52N2O11/c1-7-39-17-34(18-50-32(43)20-10-8-9-11-23(20)38-26(40)14-19(2)31(41)42)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,38,40)(H,41,42)/t19-,21-,22-,24+,25+,27-,28+,29-,30+,33+,34+,35-,36+,37-/m1/s1
InChI Key GKBQSASKFHKAHI-CRNWGPEESA-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 (2R)-4-[2-[[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-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]-2-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 + 0.5763 57.63%
Caco-2 - 0.8516 85.16%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.5274 52.74%
OATP2B1 inhibitior - 0.7145 71.45%
OATP1B1 inhibitior + 0.8523 85.23%
OATP1B3 inhibitior + 0.9314 93.14%
MATE1 inhibitior - 0.8646 86.46%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9660 96.60%
P-glycoprotein inhibitior + 0.7538 75.38%
P-glycoprotein substrate + 0.7576 75.76%
CYP3A4 substrate + 0.7269 72.69%
CYP2C9 substrate + 0.5958 59.58%
CYP2D6 substrate - 0.8220 82.20%
CYP3A4 inhibition - 0.7493 74.93%
CYP2C9 inhibition - 0.8710 87.10%
CYP2C19 inhibition - 0.9050 90.50%
CYP2D6 inhibition - 0.8652 86.52%
CYP1A2 inhibition - 0.9138 91.38%
CYP2C8 inhibition + 0.8209 82.09%
CYP inhibitory promiscuity - 0.9341 93.41%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6416 64.16%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9238 92.38%
Skin irritation - 0.7783 77.83%
Skin corrosion - 0.9381 93.81%
Ames mutagenesis - 0.6540 65.40%
Human Ether-a-go-go-Related Gene inhibition + 0.6879 68.79%
Micronuclear + 0.8000 80.00%
Hepatotoxicity - 0.6671 66.71%
skin sensitisation - 0.8851 88.51%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.7631 76.31%
Acute Oral Toxicity (c) III 0.5997 59.97%
Estrogen receptor binding + 0.8271 82.71%
Androgen receptor binding + 0.7775 77.75%
Thyroid receptor binding + 0.5328 53.28%
Glucocorticoid receptor binding + 0.7341 73.41%
Aromatase binding + 0.7317 73.17%
PPAR gamma + 0.7435 74.35%
Honey bee toxicity - 0.7118 71.18%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9143 91.43%

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 99.49% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 99.05% 90.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.00% 97.25%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 92.66% 92.67%
CHEMBL2581 P07339 Cathepsin D 91.68% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.57% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.43% 97.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.23% 99.23%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 88.42% 93.03%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 88.26% 96.38%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 87.89% 89.62%
CHEMBL340 P08684 Cytochrome P450 3A4 87.47% 91.19%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.22% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.02% 86.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.75% 91.11%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.67% 82.69%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 85.91% 97.21%
CHEMBL226 P30542 Adenosine A1 receptor 85.77% 95.93%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.82% 93.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.75% 95.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.50% 96.47%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 83.92% 94.08%
CHEMBL5028 O14672 ADAM10 82.65% 97.50%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 82.61% 96.67%
CHEMBL3891 P07384 Calpain 1 81.17% 93.04%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.21% 96.00%
CHEMBL2535 P11166 Glucose transporter 80.13% 98.75%

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 umbrosum

Cross-Links

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PubChem 162885390
LOTUS LTS0271785
wikiData Q105009754