aruncin A

Details

• Internal ID: 3c9eb71d-e196-4b29-9f81-c25dd7cbbb71
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: 3-[(1R,2S)-1,2-dihydroxy-4-methylpent-3-enyl]-2H-furan-5-one
• SMILES (Canonical): CC(=CC(C(C1=CC(=O)OC1)O)O)C
• SMILES (Isomeric): CC(=C[C@@H]([C@@H](C1=CC(=O)OC1)O)O)C
• InChI: InChI=1S/C10H14O4/c1-6(2)3-8(11)10(13)7-4-9(12)14-5-7/h3-4,8,10-11,13H,5H2,1-2H3/t8-,10+/m0/s1
• InChI Key: SQPJPMMCBPDNJN-WCBMZHEXSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄O₄
• Molecular Weight: 198.22 g/mol
• Exact Mass: 198.08920892 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: -0.20
• Atomic LogP (AlogP): 0.16
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• CHEMBL1778412

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9106	91.06%
Caco-2	-	0.8391	83.91%
Blood Brain Barrier	+	0.5178	51.78%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7944	79.44%
OATP2B1 inhibitior	-	0.8566	85.66%
OATP1B1 inhibitior	+	0.9515	95.15%
OATP1B3 inhibitior	+	0.9552	95.52%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8989	89.89%
P-glycoprotein inhibitior	-	0.9483	94.83%
P-glycoprotein substrate	-	0.9168	91.68%
CYP3A4 substrate	-	0.6024	60.24%
CYP2C9 substrate	+	0.5646	56.46%
CYP2D6 substrate	-	0.9008	90.08%
CYP3A4 inhibition	-	0.9408	94.08%
CYP2C9 inhibition	-	0.7149	71.49%
CYP2C19 inhibition	-	0.8170	81.70%
CYP2D6 inhibition	-	0.8950	89.50%
CYP1A2 inhibition	-	0.7412	74.12%
CYP2C8 inhibition	-	0.9828	98.28%
CYP inhibitory promiscuity	-	0.8189	81.89%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6471	64.71%
Eye corrosion	-	0.9386	93.86%
Eye irritation	-	0.5900	59.00%
Skin irritation	-	0.7082	70.82%
Skin corrosion	-	0.8631	86.31%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6696	66.96%
Micronuclear	-	0.5700	57.00%
Hepatotoxicity	+	0.6710	67.10%
skin sensitisation	-	0.8327	83.27%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.5743	57.43%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	+	0.6110	61.10%
Acute Oral Toxicity (c)	III	0.4560	45.60%
Estrogen receptor binding	-	0.5706	57.06%
Androgen receptor binding	-	0.5469	54.69%
Thyroid receptor binding	-	0.7860	78.60%
Glucocorticoid receptor binding	-	0.5342	53.42%
Aromatase binding	-	0.8049	80.49%
PPAR gamma	-	0.7931	79.31%
Honey bee toxicity	-	0.8733	87.33%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.8400	84.00%
Fish aquatic toxicity	+	0.7850	78.50%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.21%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.15%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.69%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.00%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.71%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.43%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.49%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	83.82%	94.73%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.38%	100.00%

Plants that contains it

• Aruncus dioicus

Cross-Links

• PubChem: 54586593
• LOTUS: LTS0245780
• wikiData: Q105258389