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methyl (1S,12R,14R,15Z,18R)-15-ethylidene-12-[(1R,15R,17S,18S)-17-ethyl-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-5-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate

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 1099466d-25b9-479b-9dcc-85ae0694a704
Taxonomy Alkaloids and derivatives > Ibogan-type alkaloids
IUPAC Name methyl (1S,12R,14R,15Z,18R)-15-ethylidene-12-[(1R,15R,17S,18S)-17-ethyl-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-5-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H50N4O3/c1-6-23-16-22-17-31-37-27(14-15-45(20-22)40(23)31)26-12-13-34(47-4)36(39(26)43-37)30-18-28-24(7-2)21-44(3)33(35(28)41(46)48-5)19-29-25-10-8-9-11-32(25)42-38(29)30/h7-13,22-23,28,30-31,33,35,40,42-43H,6,14-21H2,1-5H3/b24-7+/t22-,23+,28+,30-,31+,33+,35-,40+/m1/s1
InChI Key CTUPMYJRNOILMK-GPJCKVQFSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C41H50N4O3
Molecular Weight 646.90 g/mol
Exact Mass 646.38829147 g/mol
Topological Polar Surface Area (TPSA) 73.60 Ų
XlogP 6.50
Atomic LogP (AlogP) 7.16
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl (1S,12R,14R,15Z,18R)-15-ethylidene-12-[(1R,15R,17S,18S)-17-ethyl-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-5-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9839 98.39%
Caco-2 - 0.7305 73.05%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.7754 77.54%
OATP2B1 inhibitior - 0.7038 70.38%
OATP1B1 inhibitior + 0.8236 82.36%
OATP1B3 inhibitior + 0.9174 91.74%
MATE1 inhibitior - 0.6437 64.37%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.9943 99.43%
P-glycoprotein inhibitior + 0.9074 90.74%
P-glycoprotein substrate + 0.8631 86.31%
CYP3A4 substrate + 0.7516 75.16%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate + 0.3794 37.94%
CYP3A4 inhibition + 0.7244 72.44%
CYP2C9 inhibition - 0.6400 64.00%
CYP2C19 inhibition - 0.7566 75.66%
CYP2D6 inhibition - 0.6201 62.01%
CYP1A2 inhibition - 0.6163 61.63%
CYP2C8 inhibition + 0.7811 78.11%
CYP inhibitory promiscuity + 0.7780 77.80%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6371 63.71%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9406 94.06%
Skin irritation - 0.7830 78.30%
Skin corrosion - 0.9382 93.82%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9081 90.81%
Micronuclear + 0.6500 65.00%
Hepatotoxicity - 0.5823 58.23%
skin sensitisation - 0.8762 87.62%
Respiratory toxicity + 0.9222 92.22%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.5705 57.05%
Acute Oral Toxicity (c) III 0.6006 60.06%
Estrogen receptor binding + 0.8312 83.12%
Androgen receptor binding + 0.7922 79.22%
Thyroid receptor binding + 0.5735 57.35%
Glucocorticoid receptor binding + 0.8084 80.84%
Aromatase binding + 0.5945 59.45%
PPAR gamma + 0.7179 71.79%
Honey bee toxicity - 0.6926 69.26%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9950 99.50%

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 99.47% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 97.53% 83.82%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.52% 95.56%
CHEMBL255 P29275 Adenosine A2b receptor 96.81% 98.59%
CHEMBL2581 P07339 Cathepsin D 95.07% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.01% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.68% 97.25%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 89.98% 85.83%
CHEMBL2535 P11166 Glucose transporter 89.05% 98.75%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.07% 99.17%
CHEMBL228 P31645 Serotonin transporter 88.04% 95.51%
CHEMBL4073 P09237 Matrix metalloproteinase 7 87.29% 97.56%
CHEMBL4208 P20618 Proteasome component C5 87.14% 90.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.65% 97.09%
CHEMBL217 P14416 Dopamine D2 receptor 83.46% 95.62%
CHEMBL1255126 O15151 Protein Mdm4 83.26% 90.20%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 82.98% 90.95%
CHEMBL205 P00918 Carbonic anhydrase II 82.49% 98.44%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 81.92% 91.11%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 81.46% 92.67%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.27% 94.00%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 81.06% 97.64%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.94% 93.03%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.50% 97.14%

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.
Tabernaemontana catharinensis

Cross-Links

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PubChem 163186246
LOTUS LTS0182662
wikiData Q104970072