PlantaeDB Logo
Login Sign-up

(4R,7R)-4-ethenyl-3-isothiocyanato-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1,9(16),10,12-tetraen-15-one

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 e792ce08-ba5f-4192-9e18-e832435fffc1
Taxonomy Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones
IUPAC Name (4R,7R)-4-ethenyl-3-isothiocyanato-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1,9(16),10,12-tetraen-15-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C21H22N2OS/c1-5-21(4)10-9-13-16(18(21)22-11-25)17-15-12(20(13,2)3)7-6-8-14(15)23-19(17)24/h5-8,13,18H,1,9-10H2,2-4H3,(H,23,24)/t13-,18?,21-/m0/s1
InChI Key NQEQFUOQGBHGNH-UUWWAKNBSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C21H22N2OS
Molecular Weight 350.50 g/mol
Exact Mass 350.14528450 g/mol
Topological Polar Surface Area (TPSA) 73.60 Ų
XlogP 5.30
Atomic LogP (AlogP) 4.76
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (4R,7R)-4-ethenyl-3-isothiocyanato-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1,9(16),10,12-tetraen-15-one

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9912 99.12%
Caco-2 + 0.5000 50.00%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability + 0.6571 65.71%
Subcellular localzation Mitochondria 0.3614 36.14%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8909 89.09%
OATP1B3 inhibitior + 0.9344 93.44%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.6664 66.64%
P-glycoprotein inhibitior - 0.7129 71.29%
P-glycoprotein substrate - 0.6438 64.38%
CYP3A4 substrate + 0.6616 66.16%
CYP2C9 substrate - 0.5948 59.48%
CYP2D6 substrate - 0.8915 89.15%
CYP3A4 inhibition + 0.6090 60.90%
CYP2C9 inhibition + 0.6695 66.95%
CYP2C19 inhibition + 0.6736 67.36%
CYP2D6 inhibition - 0.7700 77.00%
CYP1A2 inhibition + 0.5818 58.18%
CYP2C8 inhibition + 0.5295 52.95%
CYP inhibitory promiscuity + 0.9338 93.38%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7300 73.00%
Carcinogenicity (trinary) Non-required 0.4981 49.81%
Eye corrosion - 0.9751 97.51%
Eye irritation - 0.9927 99.27%
Skin irritation - 0.7339 73.39%
Skin corrosion - 0.9091 90.91%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8156 81.56%
Micronuclear + 0.5900 59.00%
Hepatotoxicity + 0.7875 78.75%
skin sensitisation - 0.7486 74.86%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.6000 60.00%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.6441 64.41%
Acute Oral Toxicity (c) III 0.5776 57.76%
Estrogen receptor binding + 0.8086 80.86%
Androgen receptor binding + 0.7165 71.65%
Thyroid receptor binding + 0.8334 83.34%
Glucocorticoid receptor binding + 0.7582 75.82%
Aromatase binding + 0.6876 68.76%
PPAR gamma + 0.8075 80.75%
Honey bee toxicity - 0.8018 80.18%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 0.9961 99.61%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.26% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.68% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 93.67% 90.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.45% 94.45%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 92.91% 92.88%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 92.82% 93.03%
CHEMBL2581 P07339 Cathepsin D 92.54% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.47% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.39% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.27% 100.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 90.96% 94.62%
CHEMBL2039 P27338 Monoamine oxidase B 89.90% 92.51%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 89.23% 94.23%
CHEMBL262 P49841 Glycogen synthase kinase-3 beta 87.28% 95.72%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.76% 82.69%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.87% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.70% 86.33%
CHEMBL1951 P21397 Monoamine oxidase A 84.63% 91.49%
CHEMBL238 Q01959 Dopamine transporter 84.59% 95.88%
CHEMBL1937 Q92769 Histone deacetylase 2 84.43% 94.75%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.02% 97.25%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 83.73% 85.49%
CHEMBL1902 P62942 FK506-binding protein 1A 83.10% 97.05%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.14% 99.23%
CHEMBL228 P31645 Serotonin transporter 82.01% 95.51%
CHEMBL3524 P56524 Histone deacetylase 4 81.31% 92.97%
CHEMBL284 P27487 Dipeptidyl peptidase IV 80.50% 95.69%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 80.13% 94.08%

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 163185009
LOTUS LTS0118592
wikiData Q104202979