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(1R,2S,3R,4S,5S,6S,8S,9S,10R,13S,16S,17R)-11-ethyl-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-2,4,8,16-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 7e838b1c-e3ba-4945-86ed-86159fd29945
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
IUPAC Name (1R,2S,3R,4S,5S,6S,8S,9S,10R,13S,16S,17R)-11-ethyl-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-2,4,8,16-tetrol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C23H37NO6/c1-4-24-10-20(11-29-2)6-5-16(25)23-15(20)7-13(19(23)24)21(27)9-14(30-3)12-8-22(23,28)18(21)17(12)26/h12-19,25-28H,4-11H2,1-3H3/t12-,13+,14+,15-,16+,17+,18-,19-,20+,21+,22+,23+/m1/s1
InChI Key MRRCEBWYLXRYLK-KOWPDBJSSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C23H37NO6
Molecular Weight 423.50 g/mol
Exact Mass 423.26208790 g/mol
Topological Polar Surface Area (TPSA) 103.00 Ų
XlogP -0.70
Atomic LogP (AlogP) -0.01
H-Bond Acceptor 7
H-Bond Donor 4
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8399 83.99%
Caco-2 - 0.6158 61.58%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Lysosomes 0.7408 74.08%
OATP2B1 inhibitior - 0.8589 85.89%
OATP1B1 inhibitior + 0.9356 93.56%
OATP1B3 inhibitior + 0.9434 94.34%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior - 0.5248 52.48%
P-glycoprotein inhibitior - 0.9108 91.08%
P-glycoprotein substrate + 0.6294 62.94%
CYP3A4 substrate + 0.6897 68.97%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate + 0.4514 45.14%
CYP3A4 inhibition - 0.9356 93.56%
CYP2C9 inhibition - 0.8984 89.84%
CYP2C19 inhibition - 0.8889 88.89%
CYP2D6 inhibition - 0.9224 92.24%
CYP1A2 inhibition - 0.9230 92.30%
CYP2C8 inhibition + 0.5872 58.72%
CYP inhibitory promiscuity - 0.9489 94.89%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6314 63.14%
Eye corrosion - 0.9871 98.71%
Eye irritation - 0.9037 90.37%
Skin irritation - 0.7772 77.72%
Skin corrosion - 0.9284 92.84%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3760 37.60%
Micronuclear - 0.5300 53.00%
Hepatotoxicity - 0.7083 70.83%
skin sensitisation - 0.8608 86.08%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.6285 62.85%
Acute Oral Toxicity (c) III 0.4756 47.56%
Estrogen receptor binding + 0.7520 75.20%
Androgen receptor binding + 0.7141 71.41%
Thyroid receptor binding + 0.6586 65.86%
Glucocorticoid receptor binding - 0.4708 47.08%
Aromatase binding + 0.6530 65.30%
PPAR gamma + 0.5236 52.36%
Honey bee toxicity - 0.7939 79.39%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity - 0.6766 67.66%

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 97.61% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.60% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.94% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.13% 97.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 92.53% 96.38%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 90.40% 95.17%
CHEMBL221 P23219 Cyclooxygenase-1 89.42% 90.17%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 87.67% 90.24%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 87.25% 89.05%
CHEMBL2581 P07339 Cathepsin D 86.84% 98.95%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 86.68% 91.03%
CHEMBL1871 P10275 Androgen Receptor 85.80% 96.43%
CHEMBL204 P00734 Thrombin 85.77% 96.01%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.64% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.59% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.57% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.56% 94.45%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 85.28% 82.38%
CHEMBL226 P30542 Adenosine A1 receptor 84.78% 95.93%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.49% 92.94%
CHEMBL4073 P09237 Matrix metalloproteinase 7 84.45% 97.56%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 84.38% 98.99%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.22% 95.50%
CHEMBL259 P32245 Melanocortin receptor 4 83.31% 95.38%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 82.42% 91.11%
CHEMBL2885 P07451 Carbonic anhydrase III 82.17% 87.45%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.06% 97.50%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 81.02% 87.16%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 80.87% 95.58%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.75% 95.89%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 80.69% 89.62%
CHEMBL4588 P22894 Matrix metalloproteinase 8 80.54% 94.66%
CHEMBL230 P35354 Cyclooxygenase-2 80.51% 89.63%

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.
There are no matching plants.

Cross-Links

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PubChem 101636478
LOTUS LTS0251798
wikiData Q105170849