Xenocyloin E

Details

• Internal ID: 03e3b3dc-3d1a-42ff-a4e2-5de61eea85ba
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles
• IUPAC Name: [(2S,4S)-1-(1H-indol-3-yl)-4-methyl-3-oxohexan-2-yl] propanoate
• InChI: InChI=1S/C18H23NO3/c1-4-12(3)18(21)16(22-17(20)5-2)10-13-11-19-15-9-7-6-8-14(13)15/h6-9,11-12,16,19H,4-5,10H2,1-3H3/t12-,16-/m0/s1
• InChI Key: OIPFXMLUWNAVJK-LRDDRELGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₃NO₃
• Molecular Weight: 301.40 g/mol
• Exact Mass: 301.16779360 g/mol
• Topological Polar Surface Area (TPSA): 59.20 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 3.65
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 7

Synonyms

• CHEBI:156370

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9965	99.65%
Caco-2	+	0.8853	88.53%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5780	57.80%
OATP2B1 inhibitior	-	0.8584	85.84%
OATP1B1 inhibitior	+	0.9056	90.56%
OATP1B3 inhibitior	+	0.9281	92.81%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.4812	48.12%
P-glycoprotein inhibitior	-	0.6695	66.95%
P-glycoprotein substrate	-	0.6302	63.02%
CYP3A4 substrate	+	0.5434	54.34%
CYP2C9 substrate	-	0.6107	61.07%
CYP2D6 substrate	-	0.8019	80.19%
CYP3A4 inhibition	-	0.7544	75.44%
CYP2C9 inhibition	+	0.5567	55.67%
CYP2C19 inhibition	+	0.6104	61.04%
CYP2D6 inhibition	-	0.9269	92.69%
CYP1A2 inhibition	+	0.7447	74.47%
CYP2C8 inhibition	-	0.5616	56.16%
CYP inhibitory promiscuity	+	0.7940	79.40%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8443	84.43%
Carcinogenicity (trinary)	Non-required	0.5558	55.58%
Eye corrosion	-	0.9876	98.76%
Eye irritation	-	0.9630	96.30%
Skin irritation	-	0.8406	84.06%
Skin corrosion	-	0.9522	95.22%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8828	88.28%
Micronuclear	-	0.5100	51.00%
Hepatotoxicity	-	0.5325	53.25%
skin sensitisation	-	0.8300	83.00%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.8101	81.01%
Acute Oral Toxicity (c)	III	0.6316	63.16%
Estrogen receptor binding	-	0.5238	52.38%
Androgen receptor binding	-	0.6494	64.94%
Thyroid receptor binding	-	0.5647	56.47%
Glucocorticoid receptor binding	+	0.6396	63.96%
Aromatase binding	+	0.5711	57.11%
PPAR gamma	-	0.5902	59.02%
Honey bee toxicity	-	0.8792	87.92%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5749	57.49%
Fish aquatic toxicity	+	0.9333	93.33%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.31%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.43%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.73%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.24%	95.56%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	88.36%	83.10%
CHEMBL2535	P11166	Glucose transporter	87.23%	98.75%
CHEMBL255	P29275	Adenosine A2b receptor	86.91%	98.59%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.00%	92.62%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	85.69%	89.62%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.18%	96.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.41%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.67%	94.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.10%	95.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584239
• LOTUS: LTS0061863
• wikiData: Q77281361