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7-Prenylisatin

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 48df08a8-3f7e-40f5-b104-a450203887c5
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Indolines
IUPAC Name 7-(3-methylbut-2-enyl)-1H-indole-2,3-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C13H13NO2/c1-8(2)6-7-9-4-3-5-10-11(9)14-13(16)12(10)15/h3-6H,7H2,1-2H3,(H,14,15,16)
InChI Key PNLFSENKVNKKSE-UHFFFAOYSA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C13H13NO2
Molecular Weight 215.25 g/mol
Exact Mass 215.094628657 g/mol
Topological Polar Surface Area (TPSA) 46.20 Ų
XlogP 2.60
Atomic LogP (AlogP) 2.33
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

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CHEMBL3734856

2D Structure

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2D Structure of 7-Prenylisatin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 + 0.6200 62.00%
Blood Brain Barrier + 0.8750 87.50%
Human oral bioavailability + 0.5857 58.57%
Subcellular localzation Mitochondria 0.6990 69.90%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9378 93.78%
OATP1B3 inhibitior + 0.9440 94.40%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.7213 72.13%
P-glycoprotein inhibitior - 0.9661 96.61%
P-glycoprotein substrate - 0.8043 80.43%
CYP3A4 substrate - 0.5590 55.90%
CYP2C9 substrate + 0.6054 60.54%
CYP2D6 substrate - 0.8798 87.98%
CYP3A4 inhibition - 0.8088 80.88%
CYP2C9 inhibition + 0.5873 58.73%
CYP2C19 inhibition + 0.5713 57.13%
CYP2D6 inhibition - 0.6625 66.25%
CYP1A2 inhibition + 0.8405 84.05%
CYP2C8 inhibition - 0.9561 95.61%
CYP inhibitory promiscuity + 0.8344 83.44%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.5875 58.75%
Eye corrosion - 0.9847 98.47%
Eye irritation - 0.6476 64.76%
Skin irritation - 0.7851 78.51%
Skin corrosion - 0.9378 93.78%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5271 52.71%
Micronuclear + 0.6700 67.00%
Hepatotoxicity + 0.7429 74.29%
skin sensitisation - 0.8032 80.32%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.6111 61.11%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity + 0.7132 71.32%
Acute Oral Toxicity (c) III 0.6791 67.91%
Estrogen receptor binding + 0.6330 63.30%
Androgen receptor binding - 0.6081 60.81%
Thyroid receptor binding - 0.6481 64.81%
Glucocorticoid receptor binding - 0.5074 50.74%
Aromatase binding + 0.5976 59.76%
PPAR gamma + 0.5311 53.11%
Honey bee toxicity - 0.9311 93.11%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.8581 85.81%

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
CHEMBL2581 P07339 Cathepsin D 98.21% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.87% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.76% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 91.88% 94.73%
CHEMBL1937 Q92769 Histone deacetylase 2 89.88% 94.75%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.83% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.99% 85.14%
CHEMBL3922 P50579 Methionine aminopeptidase 2 86.23% 97.28%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.02% 86.33%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.66% 93.03%

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.
There are no matching plants.

Cross-Links

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PubChem 122397888
LOTUS LTS0200235
wikiData Q77560551