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15-(3-Ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl)-2,4a,5,5a,7,8,13a,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline

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 2291ec66-5d30-4dd0-b7d2-7fe6f9478c31
Taxonomy Alkaloids and derivatives > Strychnos alkaloids
IUPAC Name 15-(3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl)-2,4a,5,5a,7,8,13a,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline
SMILES (Canonical) CCC1CN2CCC3=C(C2CC1C4=CN5C6C7C4OCC=C8C7CC9C6(CCN9C8)C1=CC=CC=C15)NC1=CC=CC=C31
SMILES (Isomeric) CCC1CN2CCC3=C(C2CC1C4=CN5C6C7C4OCC=C8C7CC9C6(CCN9C8)C1=CC=CC=C15)NC1=CC=CC=C31
InChI InChI=1S/C38H42N4O/c1-2-22-19-40-14-11-25-24-7-3-5-9-30(24)39-35(25)32(40)17-26(22)28-21-42-31-10-6-4-8-29(31)38-13-15-41-20-23-12-16-43-36(28)34(37(38)42)27(23)18-33(38)41/h3-10,12,21-22,26-27,32-34,36-37,39H,2,11,13-20H2,1H3
InChI Key UQQBZCDWWWIDMS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H42N4O
Molecular Weight 570.80 g/mol
Exact Mass 570.33586198 g/mol
Topological Polar Surface Area (TPSA) 34.70 Ų
XlogP 4.70
Atomic LogP (AlogP) 6.19
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 15-(3-Ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl)-2,4a,5,5a,7,8,13a,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9914 99.14%
Caco-2 - 0.6858 68.58%
Blood Brain Barrier + 0.8750 87.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.5195 51.95%
OATP2B1 inhibitior - 0.7120 71.20%
OATP1B1 inhibitior + 0.8616 86.16%
OATP1B3 inhibitior + 0.9393 93.93%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5250 52.50%
BSEP inhibitior + 1.0000 100.00%
P-glycoprotein inhibitior + 0.9432 94.32%
P-glycoprotein substrate + 0.7883 78.83%
CYP3A4 substrate + 0.7243 72.43%
CYP2C9 substrate - 0.8032 80.32%
CYP2D6 substrate + 0.4276 42.76%
CYP3A4 inhibition + 0.6220 62.20%
CYP2C9 inhibition - 0.7076 70.76%
CYP2C19 inhibition - 0.6771 67.71%
CYP2D6 inhibition - 0.6479 64.79%
CYP1A2 inhibition - 0.5747 57.47%
CYP2C8 inhibition + 0.7743 77.43%
CYP inhibitory promiscuity + 0.8370 83.70%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.6537 65.37%
Eye corrosion - 0.9846 98.46%
Eye irritation - 0.9547 95.47%
Skin irritation - 0.7601 76.01%
Skin corrosion - 0.9160 91.60%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9544 95.44%
Micronuclear + 0.6500 65.00%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.8307 83.07%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.6719 67.19%
Acute Oral Toxicity (c) III 0.5673 56.73%
Estrogen receptor binding + 0.8583 85.83%
Androgen receptor binding + 0.7558 75.58%
Thyroid receptor binding + 0.5869 58.69%
Glucocorticoid receptor binding + 0.7182 71.82%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.7219 72.19%
Honey bee toxicity - 0.7145 71.45%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9843 98.43%

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 99.27% 96.09%
CHEMBL1914 P06276 Butyrylcholinesterase 98.27% 95.00%
CHEMBL240 Q12809 HERG 97.74% 89.76%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.44% 97.09%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 97.23% 95.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.98% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.58% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.29% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.23% 95.56%
CHEMBL2581 P07339 Cathepsin D 92.20% 98.95%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 90.65% 94.62%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 90.07% 94.08%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 90.03% 90.71%
CHEMBL233 P35372 Mu opioid receptor 88.47% 97.93%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 88.06% 91.71%
CHEMBL2717 Q9HCR9 Phosphodiesterase 11A 87.58% 85.00%
CHEMBL3310 Q96DB2 Histone deacetylase 11 86.34% 88.56%
CHEMBL3227 P41594 Metabotropic glutamate receptor 5 85.67% 96.42%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.57% 86.33%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 85.55% 93.40%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.91% 100.00%
CHEMBL5028 O14672 ADAM10 84.64% 97.50%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.72% 97.50%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.55% 85.14%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 81.14% 94.01%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.04% 82.69%
CHEMBL3902 P09211 Glutathione S-transferase Pi 80.44% 93.81%

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.
Strychnos potatorum

Cross-Links

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PubChem 162902327
LOTUS LTS0031950
wikiData Q105277396