Eurotiumin D

Details

• Internal ID: fd00410c-5a7f-457b-9974-d5cb455809c0
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Indoles
• IUPAC Name: 2-(2-methylbut-3-en-2-yl)-1H-indole-3-carboxamide
• SMILES (Canonical): CC(C)(C=C)C1=C(C2=CC=CC=C2N1)C(=O)N
• SMILES (Isomeric): CC(C)(C=C)C1=C(C2=CC=CC=C2N1)C(=O)N
• InChI: InChI=1S/C14H16N2O/c1-4-14(2,3)12-11(13(15)17)9-7-5-6-8-10(9)16-12/h4-8,16H,1H2,2-3H3,(H2,15,17)
• InChI Key: NHSHMCBGMNXSIT-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₆N₂O
• Molecular Weight: 228.29 g/mol
• Exact Mass: 228.126263138 g/mol
• Topological Polar Surface Area (TPSA): 58.90 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.73
• H-Bond Acceptor: 1
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9922	99.22%
Caco-2	-	0.6771	67.71%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.4118	41.18%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9225	92.25%
OATP1B3 inhibitior	+	0.9450	94.50%
MATE1 inhibitior	-	0.9218	92.18%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.6191	61.91%
P-glycoprotein inhibitior	-	0.9271	92.71%
P-glycoprotein substrate	-	0.8571	85.71%
CYP3A4 substrate	-	0.5146	51.46%
CYP2C9 substrate	+	0.6021	60.21%
CYP2D6 substrate	-	0.8944	89.44%
CYP3A4 inhibition	-	0.5350	53.50%
CYP2C9 inhibition	-	0.5500	55.00%
CYP2C19 inhibition	+	0.6261	62.61%
CYP2D6 inhibition	-	0.7805	78.05%
CYP1A2 inhibition	+	0.8322	83.22%
CYP2C8 inhibition	-	0.6429	64.29%
CYP inhibitory promiscuity	+	0.8120	81.20%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.4664	46.64%
Eye corrosion	-	0.9847	98.47%
Eye irritation	-	0.7951	79.51%
Skin irritation	-	0.7969	79.69%
Skin corrosion	-	0.9573	95.73%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6200	62.00%
Micronuclear	+	0.7600	76.00%
Hepatotoxicity	+	0.6086	60.86%
skin sensitisation	-	0.8318	83.18%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.8094	80.94%
Acute Oral Toxicity (c)	III	0.5617	56.17%
Estrogen receptor binding	+	0.7844	78.44%
Androgen receptor binding	+	0.6109	61.09%
Thyroid receptor binding	+	0.6428	64.28%
Glucocorticoid receptor binding	+	0.5493	54.93%
Aromatase binding	+	0.7459	74.59%
PPAR gamma	+	0.7088	70.88%
Honey bee toxicity	-	0.9313	93.13%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.8559	85.59%

Targets

Proven Targets:

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	95.42%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.95%	96.09%
CHEMBL2581	P07339	Cathepsin D	89.76%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	85.08%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.53%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590604
• LOTUS: LTS0046700
• wikiData: Q104172519