methyl (2R,6S,7S,12R)-3-methyl-10-oxa-3,14-diazapentacyclo[11.7.0.02,7.06,12.015,20]icosa-1(13),15,17,19-tetraene-12-carboxylate

Details

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Internal ID c3cf86c8-42ba-418c-bfbe-83cd0ba800dc
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Carbazoles
IUPAC Name methyl (2R,6S,7S,12R)-3-methyl-10-oxa-3,14-diazapentacyclo[11.7.0.02,7.06,12.015,20]icosa-1(13),15,17,19-tetraene-12-carboxylate
SMILES (Canonical) CN1CCC2C3C1C4=C(C2(COCC3)C(=O)OC)NC5=CC=CC=C54
SMILES (Isomeric) CN1CC[C@H]2[C@H]3[C@@H]1C4=C([C@]2(COCC3)C(=O)OC)NC5=CC=CC=C54
InChI InChI=1S/C20H24N2O3/c1-22-9-7-14-12-8-10-25-11-20(14,19(23)24-2)18-16(17(12)22)13-5-3-4-6-15(13)21-18/h3-6,12,14,17,21H,7-11H2,1-2H3/t12-,14-,17+,20+/m0/s1
InChI Key ITRBOGBMPGNZBO-FOTGTACZSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H24N2O3
Molecular Weight 340.40 g/mol
Exact Mass 340.17869263 g/mol
Topological Polar Surface Area (TPSA) 54.60 Ų
XlogP 2.00
Atomic LogP (AlogP) 2.62
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl (2R,6S,7S,12R)-3-methyl-10-oxa-3,14-diazapentacyclo[11.7.0.02,7.06,12.015,20]icosa-1(13),15,17,19-tetraene-12-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9643 96.43%
Caco-2 + 0.7175 71.75%
Blood Brain Barrier + 0.9250 92.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Lysosomes 0.6580 65.80%
OATP2B1 inhibitior - 0.8588 85.88%
OATP1B1 inhibitior + 0.9038 90.38%
OATP1B3 inhibitior + 0.9356 93.56%
MATE1 inhibitior - 0.8609 86.09%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.6821 68.21%
P-glycoprotein inhibitior - 0.6425 64.25%
P-glycoprotein substrate + 0.6826 68.26%
CYP3A4 substrate + 0.7101 71.01%
CYP2C9 substrate - 0.8156 81.56%
CYP2D6 substrate + 0.4856 48.56%
CYP3A4 inhibition - 0.5806 58.06%
CYP2C9 inhibition - 0.7311 73.11%
CYP2C19 inhibition - 0.8353 83.53%
CYP2D6 inhibition - 0.7611 76.11%
CYP1A2 inhibition - 0.6477 64.77%
CYP2C8 inhibition + 0.4729 47.29%
CYP inhibitory promiscuity - 0.8320 83.20%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.6674 66.74%
Eye corrosion - 0.9883 98.83%
Eye irritation - 0.9956 99.56%
Skin irritation - 0.8129 81.29%
Skin corrosion - 0.9467 94.67%
Ames mutagenesis + 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7584 75.84%
Micronuclear + 0.5500 55.00%
Hepatotoxicity + 0.5250 52.50%
skin sensitisation - 0.8699 86.99%
Respiratory toxicity + 0.9222 92.22%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.8472 84.72%
Acute Oral Toxicity (c) III 0.5382 53.82%
Estrogen receptor binding + 0.5424 54.24%
Androgen receptor binding + 0.7304 73.04%
Thyroid receptor binding - 0.5717 57.17%
Glucocorticoid receptor binding + 0.6042 60.42%
Aromatase binding - 0.5597 55.97%
PPAR gamma - 0.5110 51.10%
Honey bee toxicity - 0.8176 81.76%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9438 94.38%

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 98.95% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.63% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.62% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.34% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.34% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.26% 85.14%
CHEMBL5028 O14672 ADAM10 88.65% 97.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.57% 92.62%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.76% 99.23%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 84.46% 94.23%
CHEMBL2535 P11166 Glucose transporter 84.18% 98.75%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 83.44% 96.00%
CHEMBL255 P29275 Adenosine A2b receptor 82.57% 98.59%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.23% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.03% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.02% 97.09%
CHEMBL4040 P28482 MAP kinase ERK2 81.03% 83.82%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.93% 94.00%
CHEMBL4208 P20618 Proteasome component C5 80.31% 90.00%

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.
Alstonia rostrata

Cross-Links

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PubChem 15736887
LOTUS LTS0022062
wikiData Q105120241