PlantaeDB Logo
Login Sign-up

N-[(2S,3R,4R,5R,7S)-5-chloro-4-ethenyl-4,8,8-trimethyl-15-(2-methylbut-3-en-2-yl)-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),9(16),10,12-tetraen-3-yl]methanimine

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

Top
Internal ID 3b0b7c35-759a-4006-918f-14166d00f5be
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles
IUPAC Name N-[(2S,3R,4R,5R,7S)-5-chloro-4-ethenyl-4,8,8-trimethyl-15-(2-methylbut-3-en-2-yl)-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),9(16),10,12-tetraen-3-yl]methanimine
SMILES (Canonical) CC1(C2CC(C(C(C2C3=C(NC4=CC=CC1=C43)C(C)(C)C=C)N=C)(C)C=C)Cl)C
SMILES (Isomeric) C[C@@]1([C@@H](C[C@H]2[C@H]([C@H]1N=C)C3=C(NC4=CC=CC(=C43)C2(C)C)C(C)(C)C=C)Cl)C=C
InChI InChI=1S/C26H33ClN2/c1-9-24(3,4)22-21-19-15(12-11-13-17(19)29-22)25(5,6)16-14-18(27)26(7,10-2)23(28-8)20(16)21/h9-13,16,18,20,23,29H,1-2,8,14H2,3-7H3/t16-,18+,20-,23+,26-/m0/s1
InChI Key KVKHZNMECJZECY-UMIISBCRSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C26H33ClN2
Molecular Weight 409.00 g/mol
Exact Mass 408.2332268 g/mol
Topological Polar Surface Area (TPSA) 28.20 Ų
XlogP 8.60
Atomic LogP (AlogP) 6.90
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of N-[(2S,3R,4R,5R,7S)-5-chloro-4-ethenyl-4,8,8-trimethyl-15-(2-methylbut-3-en-2-yl)-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),9(16),10,12-tetraen-3-yl]methanimine

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9936 99.36%
Caco-2 - 0.5402 54.02%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Lysosomes 0.5706 57.06%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8698 86.98%
OATP1B3 inhibitior + 0.9441 94.41%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior - 0.5103 51.03%
P-glycoprotein inhibitior - 0.5299 52.99%
P-glycoprotein substrate + 0.5469 54.69%
CYP3A4 substrate + 0.6672 66.72%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7273 72.73%
CYP3A4 inhibition + 0.6241 62.41%
CYP2C9 inhibition - 0.6217 62.17%
CYP2C19 inhibition + 0.7511 75.11%
CYP2D6 inhibition - 0.6746 67.46%
CYP1A2 inhibition + 0.6276 62.76%
CYP2C8 inhibition + 0.7409 74.09%
CYP inhibitory promiscuity + 0.9501 95.01%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6200 62.00%
Carcinogenicity (trinary) Non-required 0.5326 53.26%
Eye corrosion - 0.9836 98.36%
Eye irritation - 0.9448 94.48%
Skin irritation - 0.7044 70.44%
Skin corrosion - 0.9181 91.81%
Ames mutagenesis + 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7387 73.87%
Micronuclear + 0.6200 62.00%
Hepatotoxicity - 0.5216 52.16%
skin sensitisation - 0.5944 59.44%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.5556 55.56%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.6963 69.63%
Acute Oral Toxicity (c) II 0.3928 39.28%
Estrogen receptor binding + 0.7725 77.25%
Androgen receptor binding + 0.7636 76.36%
Thyroid receptor binding + 0.7896 78.96%
Glucocorticoid receptor binding + 0.5924 59.24%
Aromatase binding + 0.6265 62.65%
PPAR gamma + 0.7285 72.85%
Honey bee toxicity - 0.6556 65.56%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.8000 80.00%
Fish aquatic toxicity + 1.0000 100.00%

Targets

Top

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
CHEMBL240 Q12809 HERG 99.74% 89.76%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.69% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.46% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.24% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.94% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.83% 95.56%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 91.68% 94.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.39% 97.09%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 90.34% 94.08%
CHEMBL2996 Q05655 Protein kinase C delta 90.03% 97.79%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 87.08% 94.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.91% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.83% 100.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.79% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.22% 86.33%
CHEMBL284 P27487 Dipeptidyl peptidase IV 82.86% 95.69%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 82.66% 96.39%
CHEMBL1841 P06241 Tyrosine-protein kinase FYN 82.45% 81.29%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 81.64% 91.71%
CHEMBL3310 Q96DB2 Histone deacetylase 11 81.03% 88.56%
CHEMBL2581 P07339 Cathepsin D 80.95% 98.95%
CHEMBL5028 O14672 ADAM10 80.55% 97.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.41% 93.56%

Plants that contains it

Top
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.
There are no matching plants.

Cross-Links

Top
PubChem 163189134
LOTUS LTS0273711
wikiData Q105146571