Senkyunolide D

Details

• Internal ID: bd1c49a5-40ad-4642-adb8-36276cc2e5c4
• Taxonomy: Organoheterocyclic compounds > Isobenzofurans
• IUPAC Name: 3-butanoyl-3-hydroxy-4,5-dihydro-2-benzofuran-1-one
• SMILES (Canonical): CCCC(=O)C1(C2=C(C=CCC2)C(=O)O1)O
• SMILES (Isomeric): CCCC(=O)C1(C2=C(C=CCC2)C(=O)O1)O
• InChI: InChI=1S/C12H14O4/c1-2-5-10(13)12(15)9-7-4-3-6-8(9)11(14)16-12/h3,6,15H,2,4-5,7H2,1H3
• InChI Key: UGROTEPUQKOPNU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₄O₄
• Molecular Weight: 222.24 g/mol
• Exact Mass: 222.08920892 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 1.25
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• SCHEMBL11967659
• 94530-82-2

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9797	97.97%
Caco-2	+	0.7329	73.29%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7294	72.94%
OATP2B1 inhibitior	-	0.8531	85.31%
OATP1B1 inhibitior	+	0.9113	91.13%
OATP1B3 inhibitior	+	0.9319	93.19%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7320	73.20%
BSEP inhibitior	-	0.9043	90.43%
P-glycoprotein inhibitior	-	0.9666	96.66%
P-glycoprotein substrate	-	0.8938	89.38%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8845	88.45%
CYP3A4 inhibition	-	0.7896	78.96%
CYP2C9 inhibition	-	0.8095	80.95%
CYP2C19 inhibition	-	0.8014	80.14%
CYP2D6 inhibition	-	0.9181	91.81%
CYP1A2 inhibition	-	0.7027	70.27%
CYP2C8 inhibition	-	0.8843	88.43%
CYP inhibitory promiscuity	-	0.8951	89.51%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9343	93.43%
Carcinogenicity (trinary)	Non-required	0.5050	50.50%
Eye corrosion	-	0.9391	93.91%
Eye irritation	-	0.6449	64.49%
Skin irritation	-	0.5623	56.23%
Skin corrosion	-	0.8852	88.52%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6939	69.39%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	-	0.5342	53.42%
skin sensitisation	-	0.7812	78.12%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.6465	64.65%
Acute Oral Toxicity (c)	III	0.4566	45.66%
Estrogen receptor binding	-	0.7570	75.70%
Androgen receptor binding	-	0.6848	68.48%
Thyroid receptor binding	-	0.5186	51.86%
Glucocorticoid receptor binding	-	0.6448	64.48%
Aromatase binding	-	0.7745	77.45%
PPAR gamma	-	0.5229	52.29%
Honey bee toxicity	-	0.9723	97.23%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	0.9302	93.02%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.44%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.74%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.97%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.46%	94.45%
CHEMBL4208	P20618	Proteasome component C5	88.40%	90.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.59%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.94%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.55%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.16%	99.23%

Plants that contains it

• Angelica acutiloba
• Angelica gigas
• Angelica sinensis
• Conioselinum anthriscoides
• Levisticum officinale

Cross-Links

• PubChem: 11264524
• NPASS: NPC165817
• LOTUS: LTS0009153
• wikiData: Q104252489