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(2S,4S)-2',10,11-trimethoxy-5-methylspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,4'-cyclohex-2-ene]-1'-one

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 102553a1-2933-4f2e-a2c8-a45528fe1cc4
Taxonomy Alkaloids and derivatives > Proaporphines
IUPAC Name (2S,4S)-2',10,11-trimethoxy-5-methylspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,4'-cyclohex-2-ene]-1'-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C20H25NO4/c1-21-8-6-12-9-15(23-2)19(25-4)18-17(12)13(21)10-20(18)7-5-14(22)16(11-20)24-3/h9,11,13H,5-8,10H2,1-4H3/t13-,20-/m0/s1
InChI Key YYNAEWANGMBTOJ-RBZFPXEDSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C20H25NO4
Molecular Weight 343.40 g/mol
Exact Mass 343.17835828 g/mol
Topological Polar Surface Area (TPSA) 48.00 Ų
XlogP 2.50
Atomic LogP (AlogP) 2.77
H-Bond Acceptor 5
H-Bond Donor 0
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,4S)-2',10,11-trimethoxy-5-methylspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,4'-cyclohex-2-ene]-1'-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9845 98.45%
Caco-2 + 0.8765 87.65%
Blood Brain Barrier + 0.9750 97.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.5789 57.89%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9488 94.88%
OATP1B3 inhibitior + 0.9466 94.66%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior - 0.4510 45.10%
P-glycoprotein inhibitior - 0.7219 72.19%
P-glycoprotein substrate - 0.5498 54.98%
CYP3A4 substrate + 0.6587 65.87%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate + 0.4784 47.84%
CYP3A4 inhibition - 0.6537 65.37%
CYP2C9 inhibition - 0.8794 87.94%
CYP2C19 inhibition - 0.8848 88.48%
CYP2D6 inhibition + 0.7043 70.43%
CYP1A2 inhibition - 0.8277 82.77%
CYP2C8 inhibition - 0.7742 77.42%
CYP inhibitory promiscuity - 0.8335 83.35%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6283 62.83%
Eye corrosion - 0.9924 99.24%
Eye irritation - 0.9409 94.09%
Skin irritation - 0.7683 76.83%
Skin corrosion - 0.9388 93.88%
Ames mutagenesis - 0.5070 50.70%
Human Ether-a-go-go-Related Gene inhibition - 0.3758 37.58%
Micronuclear - 0.6400 64.00%
Hepatotoxicity - 0.7822 78.22%
skin sensitisation - 0.8628 86.28%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.8070 80.70%
Acute Oral Toxicity (c) III 0.6981 69.81%
Estrogen receptor binding - 0.6128 61.28%
Androgen receptor binding + 0.5867 58.67%
Thyroid receptor binding - 0.5790 57.90%
Glucocorticoid receptor binding + 0.6435 64.35%
Aromatase binding - 0.7336 73.36%
PPAR gamma + 0.5343 53.43%
Honey bee toxicity - 0.7826 78.26%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.7300 73.00%
Fish aquatic toxicity + 0.9381 93.81%

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 98.79% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.17% 95.56%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 95.04% 93.40%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.69% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.58% 86.33%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 91.09% 96.38%
CHEMBL2535 P11166 Glucose transporter 90.95% 98.75%
CHEMBL3192 Q9BY41 Histone deacetylase 8 90.63% 93.99%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.43% 97.25%
CHEMBL4072 P07858 Cathepsin B 90.09% 93.67%
CHEMBL217 P14416 Dopamine D2 receptor 89.84% 95.62%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 88.60% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.60% 96.77%
CHEMBL2056 P21728 Dopamine D1 receptor 87.22% 91.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 87.06% 91.03%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.63% 94.00%
CHEMBL2581 P07339 Cathepsin D 86.51% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.23% 95.89%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 85.07% 82.38%
CHEMBL1907 P15144 Aminopeptidase N 85.00% 93.31%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.72% 97.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.52% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.83% 95.89%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 82.72% 91.11%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.34% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.91% 97.09%
CHEMBL5203 P33316 dUTP pyrophosphatase 81.81% 99.18%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 81.29% 92.38%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 80.54% 98.00%

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 163049053
LOTUS LTS0244340
wikiData Q105368771