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

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 9efeb7b8-d541-4f3a-b227-57e32ecab03a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
IUPAC Name [(1S,2R,3R,4S,5R,6S,8R,9R,10S,13S,16S,17R)-11-ethyl-8,9-dihydroxy-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C26H41NO7/c1-6-27-12-23(13-31-3)8-7-19(33-5)26-16-9-15-17(32-4)10-24(29,20(16)21(15)34-14(2)28)25(30,22(26)27)11-18(23)26/h15-22,29-30H,6-13H2,1-5H3/t15-,16-,17+,18-,19+,20-,21+,22-,23+,24-,25-,26-/m1/s1
InChI Key IJSCFLPTVFZXRQ-PZOISHGESA-N
Popularity 2 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 0.40
Atomic LogP (AlogP) 1.22
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 6

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,9R,10S,13S,16S,17R)-11-ethyl-8,9-dihydroxy-6,16-dimethoxy-13-(methoxymethyl)-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 - 0.4761 47.61%
Caco-2 - 0.6642 66.42%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Lysosomes 0.4939 49.39%
OATP2B1 inhibitior - 0.8624 86.24%
OATP1B1 inhibitior + 0.8954 89.54%
OATP1B3 inhibitior + 0.9319 93.19%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.7004 70.04%
P-glycoprotein inhibitior - 0.7615 76.15%
P-glycoprotein substrate + 0.6041 60.41%
CYP3A4 substrate + 0.7318 73.18%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7620 76.20%
CYP3A4 inhibition - 0.8167 81.67%
CYP2C9 inhibition - 0.9145 91.45%
CYP2C19 inhibition - 0.9204 92.04%
CYP2D6 inhibition - 0.9387 93.87%
CYP1A2 inhibition - 0.9264 92.64%
CYP2C8 inhibition + 0.5378 53.78%
CYP inhibitory promiscuity - 0.9647 96.47%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5751 57.51%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.9002 90.02%
Skin irritation - 0.7590 75.90%
Skin corrosion - 0.9398 93.98%
Ames mutagenesis - 0.6770 67.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6477 64.77%
Micronuclear + 0.5700 57.00%
Hepatotoxicity - 0.6888 68.88%
skin sensitisation - 0.8740 87.40%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.5917 59.17%
Acute Oral Toxicity (c) I 0.3792 37.92%
Estrogen receptor binding + 0.8433 84.33%
Androgen receptor binding + 0.7358 73.58%
Thyroid receptor binding + 0.6025 60.25%
Glucocorticoid receptor binding + 0.5489 54.89%
Aromatase binding + 0.6987 69.87%
PPAR gamma + 0.6731 67.31%
Honey bee toxicity - 0.7566 75.66%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5355 53.55%
Fish aquatic toxicity - 0.3939 39.39%

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 99.34% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.79% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.45% 97.25%
CHEMBL204 P00734 Thrombin 95.50% 96.01%
CHEMBL340 P08684 Cytochrome P450 3A4 92.76% 91.19%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.40% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.82% 97.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 88.95% 96.38%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.54% 94.33%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 87.47% 95.36%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.22% 82.69%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.68% 100.00%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 86.00% 97.50%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 85.97% 98.99%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.58% 96.95%
CHEMBL3922 P50579 Methionine aminopeptidase 2 85.49% 97.28%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.39% 92.62%
CHEMBL2581 P07339 Cathepsin D 85.00% 98.95%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.94% 97.14%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 84.06% 97.21%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.24% 93.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.98% 95.89%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.50% 89.50%
CHEMBL5255 O00206 Toll-like receptor 4 81.72% 92.50%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 81.04% 95.17%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.11% 92.94%

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.
Aconitum barbatum

Cross-Links

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PubChem 163018436
LOTUS LTS0247700
wikiData Q105114102