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Methyl 17-ethyl-7-(15-ethylidene-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl)-6-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-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 c2e062f8-2c9d-4ce2-b4bd-53e9490438af
Taxonomy Alkaloids and derivatives > Ibogan-type alkaloids
IUPAC Name methyl 17-ethyl-7-(15-ethylidene-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl)-6-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H50N4O5/c1-6-23-14-22-19-42(41(49)51-5)38-26(12-13-46(20-22)39(23)42)28-16-29(35(47)18-33(28)44-38)30-15-27-24(7-2)21-45(3)34(36(27)40(48)50-4)17-31-25-10-8-9-11-32(25)43-37(30)31/h7-11,16,18,22-23,27,30,34,36,39,43-44,47H,6,12-15,17,19-21H2,1-5H3
InChI Key MWTHBNIWYPKNEY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H50N4O5
Molecular Weight 690.90 g/mol
Exact Mass 690.37812071 g/mol
Topological Polar Surface Area (TPSA) 111.00 Ų
XlogP 5.70
Atomic LogP (AlogP) 6.19
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9214 92.14%
Caco-2 - 0.8084 80.84%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.6341 63.41%
OATP2B1 inhibitior - 0.5749 57.49%
OATP1B1 inhibitior + 0.8110 81.10%
OATP1B3 inhibitior + 0.9057 90.57%
MATE1 inhibitior - 0.6237 62.37%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9950 99.50%
P-glycoprotein inhibitior + 0.8407 84.07%
P-glycoprotein substrate + 0.8753 87.53%
CYP3A4 substrate + 0.7561 75.61%
CYP2C9 substrate - 0.8075 80.75%
CYP2D6 substrate - 0.7225 72.25%
CYP3A4 inhibition - 0.6261 62.61%
CYP2C9 inhibition - 0.6458 64.58%
CYP2C19 inhibition - 0.7480 74.80%
CYP2D6 inhibition - 0.8353 83.53%
CYP1A2 inhibition - 0.7718 77.18%
CYP2C8 inhibition + 0.7661 76.61%
CYP inhibitory promiscuity + 0.5105 51.05%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6093 60.93%
Eye corrosion - 0.9877 98.77%
Eye irritation - 0.9307 93.07%
Skin irritation - 0.7713 77.13%
Skin corrosion - 0.9356 93.56%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7594 75.94%
Micronuclear + 0.7500 75.00%
Hepatotoxicity - 0.6965 69.65%
skin sensitisation - 0.8717 87.17%
Respiratory toxicity + 0.9111 91.11%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.6889 68.89%
Acute Oral Toxicity (c) III 0.6356 63.56%
Estrogen receptor binding + 0.8528 85.28%
Androgen receptor binding + 0.7664 76.64%
Thyroid receptor binding + 0.5777 57.77%
Glucocorticoid receptor binding + 0.7676 76.76%
Aromatase binding + 0.6436 64.36%
PPAR gamma + 0.6962 69.62%
Honey bee toxicity - 0.6480 64.80%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity - 0.5100 51.00%
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 99.58% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.55% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.78% 94.45%
CHEMBL2581 P07339 Cathepsin D 97.77% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.62% 95.56%
CHEMBL2535 P11166 Glucose transporter 94.58% 98.75%
CHEMBL228 P31645 Serotonin transporter 93.84% 95.51%
CHEMBL217 P14416 Dopamine D2 receptor 93.18% 95.62%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.07% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.82% 97.25%
CHEMBL255 P29275 Adenosine A2b receptor 92.72% 98.59%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 89.76% 91.79%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.12% 97.09%
CHEMBL205 P00918 Carbonic anhydrase II 88.02% 98.44%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 87.34% 97.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.43% 89.00%
CHEMBL4208 P20618 Proteasome component C5 86.22% 90.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.11% 99.17%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 83.56% 92.67%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.99% 95.89%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 81.94% 91.71%
CHEMBL3192 Q9BY41 Histone deacetylase 8 80.08% 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.
Tabernaemontana pachysiphon

Cross-Links

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PubChem 163068192
LOTUS LTS0083973
wikiData Q105173780