(3R,3aS,4R,8bS)-4-ethenyl-3,4,8-trimethyl-3,3a,5,8b-tetrahydrofuro[2,3-e][1]benzofuran-2-one

Details

• Internal ID: c490f8f1-b704-4eb2-b661-132b8bcdbb82
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: (3R,3aS,4R,8bS)-4-ethenyl-3,4,8-trimethyl-3,3a,5,8b-tetrahydrofuro[2,3-e][1]benzofuran-2-one
• InChI: InChI=1S/C15H18O3/c1-5-15(4)6-10-11(8(2)7-17-10)13-12(15)9(3)14(16)18-13/h5,7,9,12-13H,1,6H2,2-4H3/t9-,12-,13-,15+/m1/s1
• InChI Key: WXUCFHKUTIKRFO-OBEQPXDXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₃
• Molecular Weight: 246.30 g/mol
• Exact Mass: 246.125594432 g/mol
• Topological Polar Surface Area (TPSA): 39.40 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 3.19
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9957	99.57%
Caco-2	+	0.6682	66.82%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.7571	75.71%
Subcellular localzation	Mitochondria	0.5420	54.20%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9194	91.94%
OATP1B3 inhibitior	+	0.9326	93.26%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8329	83.29%
P-glycoprotein inhibitior	-	0.8800	88.00%
P-glycoprotein substrate	-	0.8838	88.38%
CYP3A4 substrate	+	0.5821	58.21%
CYP2C9 substrate	-	0.7919	79.19%
CYP2D6 substrate	-	0.8265	82.65%
CYP3A4 inhibition	-	0.7753	77.53%
CYP2C9 inhibition	-	0.8561	85.61%
CYP2C19 inhibition	-	0.7352	73.52%
CYP2D6 inhibition	-	0.9570	95.70%
CYP1A2 inhibition	-	0.5061	50.61%
CYP2C8 inhibition	-	0.8543	85.43%
CYP inhibitory promiscuity	-	0.7596	75.96%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.4310	43.10%
Eye corrosion	-	0.9596	95.96%
Eye irritation	-	0.8054	80.54%
Skin irritation	-	0.6193	61.93%
Skin corrosion	-	0.8658	86.58%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6267	62.67%
Micronuclear	-	0.6100	61.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	+	0.6408	64.08%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	+	0.5449	54.49%
Acute Oral Toxicity (c)	III	0.4891	48.91%
Estrogen receptor binding	-	0.6801	68.01%
Androgen receptor binding	+	0.6631	66.31%
Thyroid receptor binding	-	0.6703	67.03%
Glucocorticoid receptor binding	-	0.6400	64.00%
Aromatase binding	-	0.5857	58.57%
PPAR gamma	+	0.5880	58.80%
Honey bee toxicity	-	0.8317	83.17%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.9805	98.05%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.96%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.18%	91.11%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	89.83%	93.40%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.08%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	83.48%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.19%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.19%	99.23%
CHEMBL4530	P00488	Coagulation factor XIII	81.14%	96.00%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	80.72%	86.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.42%	97.09%

Plants that contains it

• Lindera aggregata

Cross-Links

• PubChem: 163106506
• LOTUS: LTS0251178
• wikiData: Q105314928