Capillarin isovalerate

Details

• Internal ID: fa96551f-e17d-4ee6-9d5b-59b8b2e0bbec
• Taxonomy: Phenylpropanoids and polyketides > Isocoumarins and derivatives
• IUPAC Name: 4-(1-oxoisochromen-3-yl)but-2-ynyl 3-methylbutanoate
• SMILES (Canonical): CC(C)CC(=O)OCC#CCC1=CC2=CC=CC=C2C(=O)O1
• SMILES (Isomeric): CC(C)CC(=O)OCC#CCC1=CC2=CC=CC=C2C(=O)O1
• InChI: InChI=1S/C18H18O4/c1-13(2)11-17(19)21-10-6-5-8-15-12-14-7-3-4-9-16(14)18(20)22-15/h3-4,7,9,12-13H,8,10-11H2,1-2H3
• InChI Key: VOVINARUPGPNJR-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₈O₄
• Molecular Weight: 298.30 g/mol
• Exact Mass: 298.12050905 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 2.93
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• CHEMBL479331

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9808	98.08%
Caco-2	-	0.6709	67.09%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7886	78.86%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8785	87.85%
OATP1B3 inhibitior	+	0.9243	92.43%
MATE1 inhibitior	-	0.7000	70.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.7835	78.35%
P-glycoprotein inhibitior	-	0.6446	64.46%
P-glycoprotein substrate	-	0.8288	82.88%
CYP3A4 substrate	+	0.5462	54.62%
CYP2C9 substrate	+	0.6268	62.68%
CYP2D6 substrate	-	0.8769	87.69%
CYP3A4 inhibition	-	0.5629	56.29%
CYP2C9 inhibition	+	0.7981	79.81%
CYP2C19 inhibition	+	0.6077	60.77%
CYP2D6 inhibition	-	0.8523	85.23%
CYP1A2 inhibition	+	0.7046	70.46%
CYP2C8 inhibition	-	0.5866	58.66%
CYP inhibitory promiscuity	+	0.5495	54.95%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8713	87.13%
Carcinogenicity (trinary)	Non-required	0.5967	59.67%
Eye corrosion	-	0.9593	95.93%
Eye irritation	-	0.9292	92.92%
Skin irritation	-	0.8814	88.14%
Skin corrosion	-	0.9660	96.60%
Ames mutagenesis	+	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5925	59.25%
Micronuclear	-	0.5200	52.00%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	-	0.8454	84.54%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.7437	74.37%
Acute Oral Toxicity (c)	III	0.6993	69.93%
Estrogen receptor binding	+	0.6893	68.93%
Androgen receptor binding	+	0.6808	68.08%
Thyroid receptor binding	-	0.5463	54.63%
Glucocorticoid receptor binding	-	0.5191	51.91%
Aromatase binding	+	0.7324	73.24%
PPAR gamma	-	0.4897	48.97%
Honey bee toxicity	-	0.8596	85.96%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9927	99.27%

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	98.61%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.29%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.04%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	91.21%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.99%	86.33%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	86.17%	93.65%
CHEMBL2535	P11166	Glucose transporter	85.87%	98.75%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.04%	95.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.73%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.71%	89.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.38%	99.15%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.31%	96.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.49%	99.23%

Plants that contains it

• Artemisia dracunculus

Cross-Links

• PubChem: 11289514
• NPASS: NPC210092