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

Details

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Internal ID 56869f50-d69a-4e0a-be53-4eadca379177
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
IUPAC Name [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13R,16S,17R,18S)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate
SMILES (Canonical) CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC(=O)C)OC)O)O)OC)OC)C
SMILES (Isomeric) CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C)OC)O)O)OC)OC)C
InChI InChI=1S/C26H41NO7/c1-7-27-12-23(3)9-8-17(32-5)25-15-10-14-16(31-4)11-24(29,18(15)19(14)34-13(2)28)26(30,22(25)27)21(33-6)20(23)25/h14-22,29-30H,7-12H2,1-6H3/t14-,15-,16+,17+,18-,19+,20-,21+,22+,23+,24-,25+,26-/m1/s1
InChI Key LEEBDNFIBQHUSO-FQCWPTJPSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H41NO7
Molecular Weight 479.60 g/mol
Exact Mass 479.28830265 g/mol
Topological Polar Surface Area (TPSA) 97.70 Ų
XlogP 0.70
Atomic LogP (AlogP) 1.22
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 5

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,13R,16S,17R,18S)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5451 54.51%
Caco-2 - 0.6383 63.83%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Lysosomes 0.5108 51.08%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9060 90.60%
OATP1B3 inhibitior + 0.9342 93.42%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.5900 59.00%
P-glycoprotein inhibitior - 0.7010 70.10%
P-glycoprotein substrate + 0.5652 56.52%
CYP3A4 substrate + 0.7197 71.97%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7620 76.20%
CYP3A4 inhibition - 0.8537 85.37%
CYP2C9 inhibition - 0.9128 91.28%
CYP2C19 inhibition - 0.9248 92.48%
CYP2D6 inhibition - 0.9423 94.23%
CYP1A2 inhibition - 0.9263 92.63%
CYP2C8 inhibition + 0.5285 52.85%
CYP inhibitory promiscuity - 0.9798 97.98%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5801 58.01%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9197 91.97%
Skin irritation - 0.7542 75.42%
Skin corrosion - 0.9359 93.59%
Ames mutagenesis - 0.6770 67.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6461 64.61%
Micronuclear + 0.5700 57.00%
Hepatotoxicity - 0.6296 62.96%
skin sensitisation - 0.8764 87.64%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.8094 80.94%
Acute Oral Toxicity (c) III 0.3709 37.09%
Estrogen receptor binding + 0.7920 79.20%
Androgen receptor binding + 0.7308 73.08%
Thyroid receptor binding + 0.6661 66.61%
Glucocorticoid receptor binding - 0.5087 50.87%
Aromatase binding + 0.6930 69.30%
PPAR gamma + 0.7326 73.26%
Honey bee toxicity - 0.6316 63.16%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5145 51.45%
Fish aquatic toxicity - 0.3681 36.81%

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 99.57% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.11% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.10% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.67% 85.14%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 91.40% 96.38%
CHEMBL204 P00734 Thrombin 90.30% 96.01%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.18% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 89.66% 91.19%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 88.44% 95.36%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.02% 96.77%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 87.01% 95.58%
CHEMBL3922 P50579 Methionine aminopeptidase 2 86.85% 97.28%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.67% 93.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.93% 92.62%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.92% 94.33%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.76% 96.95%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.44% 82.69%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.97% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.89% 100.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.65% 91.03%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.14% 97.14%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.78% 97.50%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.76% 89.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.18% 95.89%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 81.99% 97.21%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.46% 93.03%
CHEMBL5255 O00206 Toll-like receptor 4 80.92% 92.50%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 80.84% 88.42%

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 andersonii

Cross-Links

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PubChem 101615010
LOTUS LTS0148039
wikiData Q105150515