5-[5-(Furan-3-yl)-2-methylpent-1-enyl]-3-[3-(furan-3-yl)propyl]oxolan-2-one

Details

• Internal ID: e01f1331-c79e-4fd5-888b-1acc56e51196
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: 5-[5-(furan-3-yl)-2-methylpent-1-enyl]-3-[3-(furan-3-yl)propyl]oxolan-2-one
• SMILES (Canonical): CC(=CC1CC(C(=O)O1)CCCC2=COC=C2)CCCC3=COC=C3
• SMILES (Isomeric): CC(=CC1CC(C(=O)O1)CCCC2=COC=C2)CCCC3=COC=C3
• InChI: InChI=1S/C21H26O4/c1-16(4-2-5-17-8-10-23-14-17)12-20-13-19(21(22)25-20)7-3-6-18-9-11-24-15-18/h8-12,14-15,19-20H,2-7,13H2,1H3
• InChI Key: OIYBDVCLZOMQSJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₆O₄
• Molecular Weight: 342.40 g/mol
• Exact Mass: 342.18310931 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 5.10
• Atomic LogP (AlogP): 5.10
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9913	99.13%
Caco-2	-	0.5853	58.53%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7310	73.10%
OATP2B1 inhibitior	-	0.8584	85.84%
OATP1B1 inhibitior	+	0.7778	77.78%
OATP1B3 inhibitior	+	0.9310	93.10%
MATE1 inhibitior	-	0.9235	92.35%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.8820	88.20%
P-glycoprotein inhibitior	+	0.7258	72.58%
P-glycoprotein substrate	-	0.6446	64.46%
CYP3A4 substrate	+	0.5803	58.03%
CYP2C9 substrate	-	0.5992	59.92%
CYP2D6 substrate	-	0.8462	84.62%
CYP3A4 inhibition	-	0.7979	79.79%
CYP2C9 inhibition	-	0.8560	85.60%
CYP2C19 inhibition	-	0.6490	64.90%
CYP2D6 inhibition	-	0.8938	89.38%
CYP1A2 inhibition	+	0.5662	56.62%
CYP2C8 inhibition	-	0.6871	68.71%
CYP inhibitory promiscuity	-	0.7022	70.22%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8428	84.28%
Carcinogenicity (trinary)	Non-required	0.5666	56.66%
Eye corrosion	-	0.9718	97.18%
Eye irritation	-	0.9510	95.10%
Skin irritation	-	0.5444	54.44%
Skin corrosion	-	0.9495	94.95%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7163	71.63%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	+	0.7875	78.75%
skin sensitisation	-	0.7703	77.03%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	-	0.6310	63.10%
Acute Oral Toxicity (c)	III	0.6054	60.54%
Estrogen receptor binding	+	0.7725	77.25%
Androgen receptor binding	+	0.5364	53.64%
Thyroid receptor binding	-	0.6497	64.97%
Glucocorticoid receptor binding	+	0.6621	66.21%
Aromatase binding	-	0.5589	55.89%
PPAR gamma	+	0.6223	62.23%
Honey bee toxicity	-	0.8082	80.82%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9957	99.57%

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	94.75%	91.11%
CHEMBL2039	P27338	Monoamine oxidase B	94.55%	92.51%
CHEMBL2581	P07339	Cathepsin D	93.17%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.65%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.87%	94.45%
CHEMBL1951	P21397	Monoamine oxidase A	87.97%	91.49%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.52%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.44%	95.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	87.12%	93.00%
CHEMBL3401	O75469	Pregnane X receptor	86.69%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.10%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.60%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.14%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.36%	97.25%
CHEMBL1902	P62942	FK506-binding protein 1A	80.59%	97.05%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73198314
• LOTUS: LTS0219376
• wikiData: Q105192911