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

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 badcfe19-3ad4-4f2d-9a9d-935fc195655d
Taxonomy Alkaloids and derivatives > Proaporphines
IUPAC Name (1'S,2S,4R)-10,11-dimethoxy-5-methylspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,4'-cyclohex-2-ene]-1'-ol
SMILES (Canonical) CN1CCC2=CC(=C(C3=C2C1CC34CCC(C=C4)O)OC)OC
SMILES (Isomeric) CN1CCC2=CC(=C(C3=C2[C@H]1C[C@]34CC[C@@H](C=C4)O)OC)OC
InChI InChI=1S/C19H25NO3/c1-20-9-6-12-10-15(22-2)18(23-3)17-16(12)14(20)11-19(17)7-4-13(21)5-8-19/h4,7,10,13-14,21H,5-6,8-9,11H2,1-3H3/t13-,14-,19+/m1/s1
InChI Key NOMYLKFWQVBRFB-LPMFXHHGSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C19H25NO3
Molecular Weight 315.40 g/mol
Exact Mass 315.18344366 g/mol
Topological Polar Surface Area (TPSA) 41.90 Ų
XlogP 2.40
Atomic LogP (AlogP) 2.59
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9945 99.45%
Caco-2 + 0.8466 84.66%
Blood Brain Barrier + 0.9250 92.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.5448 54.48%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9336 93.36%
OATP1B3 inhibitior + 0.9450 94.50%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior - 0.4607 46.07%
P-glycoprotein inhibitior - 0.8672 86.72%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.6857 68.57%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate + 0.7066 70.66%
CYP3A4 inhibition - 0.7746 77.46%
CYP2C9 inhibition - 0.8140 81.40%
CYP2C19 inhibition - 0.7883 78.83%
CYP2D6 inhibition + 0.8229 82.29%
CYP1A2 inhibition - 0.7661 76.61%
CYP2C8 inhibition - 0.7390 73.90%
CYP inhibitory promiscuity - 0.9376 93.76%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6601 66.01%
Eye corrosion - 0.9916 99.16%
Eye irritation - 0.9887 98.87%
Skin irritation - 0.7448 74.48%
Skin corrosion - 0.9292 92.92%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4286 42.86%
Micronuclear - 0.6300 63.00%
Hepatotoxicity - 0.7322 73.22%
skin sensitisation - 0.8510 85.10%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.9226 92.26%
Acute Oral Toxicity (c) II 0.4633 46.33%
Estrogen receptor binding - 0.5000 50.00%
Androgen receptor binding + 0.5277 52.77%
Thyroid receptor binding + 0.5876 58.76%
Glucocorticoid receptor binding + 0.5903 59.03%
Aromatase binding - 0.7393 73.93%
PPAR gamma - 0.5898 58.98%
Honey bee toxicity - 0.8329 83.29%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6600 66.00%
Fish aquatic toxicity + 0.7804 78.04%

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 99.40% 96.09%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 93.50% 91.03%
CHEMBL217 P14416 Dopamine D2 receptor 93.25% 95.62%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.50% 85.14%
CHEMBL2056 P21728 Dopamine D1 receptor 91.82% 91.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.29% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.00% 95.89%
CHEMBL5203 P33316 dUTP pyrophosphatase 87.90% 99.18%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.40% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.13% 97.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.86% 86.33%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 85.85% 93.40%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.70% 92.94%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.59% 91.11%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.45% 93.04%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.04% 94.00%
CHEMBL1871 P10275 Androgen Receptor 83.90% 96.43%
CHEMBL5747 Q92793 CREB-binding protein 83.45% 95.12%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.64% 97.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.17% 92.62%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.05% 96.77%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.41% 100.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 81.12% 96.38%
CHEMBL2535 P11166 Glucose transporter 81.07% 98.75%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 80.94% 100.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 80.88% 89.62%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.85% 97.14%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 80.28% 95.78%
CHEMBL3192 Q9BY41 Histone deacetylase 8 80.11% 93.99%

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.
Cryptocarya chinensis

Cross-Links

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PubChem 162945444
LOTUS LTS0151043
wikiData Q105182654