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(1S,2R,3R,4S,5S,6S,8R,9R,10S,13R,16S,17R)-11-ethyl-6-methoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,9,16-tetrol

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 97984e1e-58de-4247-9ebd-26dc7446b9b0
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
IUPAC Name (1S,2R,3R,4S,5S,6S,8R,9R,10S,13R,16S,17R)-11-ethyl-6-methoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,9,16-tetrol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C22H35NO5/c1-4-23-10-19(2)6-5-15(24)22-12-7-11-13(28-3)8-20(26,16(12)17(11)25)21(27,18(22)23)9-14(19)22/h11-18,24-27H,4-10H2,1-3H3/t11-,12-,13+,14-,15+,16-,17+,18-,19+,20-,21-,22-/m1/s1
InChI Key XBAVRWWMTJPXJW-GVRSZGDHSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C22H35NO5
Molecular Weight 393.50 g/mol
Exact Mass 393.25152322 g/mol
Topological Polar Surface Area (TPSA) 93.40 Ų
XlogP 0.00
Atomic LogP (AlogP) 0.37
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,2R,3R,4S,5S,6S,8R,9R,10S,13R,16S,17R)-11-ethyl-6-methoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,9,16-tetrol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5345 53.45%
Caco-2 - 0.6216 62.16%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Lysosomes 0.6758 67.58%
OATP2B1 inhibitior - 0.8579 85.79%
OATP1B1 inhibitior + 0.9360 93.60%
OATP1B3 inhibitior + 0.9455 94.55%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior - 0.5737 57.37%
P-glycoprotein inhibitior - 0.9084 90.84%
P-glycoprotein substrate + 0.5655 56.55%
CYP3A4 substrate + 0.6991 69.91%
CYP2C9 substrate - 0.8202 82.02%
CYP2D6 substrate + 0.3924 39.24%
CYP3A4 inhibition - 0.9330 93.30%
CYP2C9 inhibition - 0.8962 89.62%
CYP2C19 inhibition - 0.8966 89.66%
CYP2D6 inhibition - 0.9314 93.14%
CYP1A2 inhibition - 0.9364 93.64%
CYP2C8 inhibition - 0.5644 56.44%
CYP inhibitory promiscuity - 0.9782 97.82%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6180 61.80%
Eye corrosion - 0.9872 98.72%
Eye irritation - 0.8827 88.27%
Skin irritation - 0.7611 76.11%
Skin corrosion - 0.9243 92.43%
Ames mutagenesis - 0.5670 56.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6432 64.32%
Micronuclear + 0.5400 54.00%
Hepatotoxicity - 0.7202 72.02%
skin sensitisation - 0.8616 86.16%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.8168 81.68%
Acute Oral Toxicity (c) III 0.4007 40.07%
Estrogen receptor binding + 0.7755 77.55%
Androgen receptor binding + 0.7273 72.73%
Thyroid receptor binding + 0.7257 72.57%
Glucocorticoid receptor binding + 0.6447 64.47%
Aromatase binding + 0.7103 71.03%
PPAR gamma - 0.5340 53.40%
Honey bee toxicity - 0.7070 70.70%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6300 63.00%
Fish aquatic toxicity - 0.6382 63.82%

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 99.07% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.50% 97.25%
CHEMBL204 P00734 Thrombin 97.20% 96.01%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.14% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.99% 85.14%
CHEMBL226 P30542 Adenosine A1 receptor 92.87% 95.93%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.71% 96.77%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 90.80% 96.38%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.02% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.41% 94.45%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 88.07% 91.03%
CHEMBL1871 P10275 Androgen Receptor 87.51% 96.43%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 87.42% 95.58%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 85.84% 97.50%
CHEMBL221 P23219 Cyclooxygenase-1 85.44% 90.17%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 85.38% 95.36%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.31% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.41% 92.94%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.91% 96.61%
CHEMBL2581 P07339 Cathepsin D 82.89% 98.95%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.40% 96.95%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 82.20% 98.99%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.10% 82.69%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.65% 92.62%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.65% 95.89%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 81.57% 92.86%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.36% 97.14%
CHEMBL222 P23975 Norepinephrine transporter 81.02% 96.06%

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 napellus

Cross-Links

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PubChem 162981226
LOTUS LTS0164178
wikiData Q105324295