2H-Indeno[1,2-b]furan-2-one, 3,3a,4,5,6,7,8,8b-octahydro-8,8-dimethyl

Details

• Internal ID: 8cbd2a57-25a9-433a-8fcd-1e8c64967a64
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: 8,8-dimethyl-3a,4,5,6,7,8b-hexahydro-3H-indeno[1,2-b]furan-2-one
• SMILES (Canonical): CC1(CCCC2=C1C3C(C2)CC(=O)O3)C
• SMILES (Isomeric): CC1(CCCC2=C1C3C(C2)CC(=O)O3)C
• InChI: InChI=1S/C13H18O2/c1-13(2)5-3-4-8-6-9-7-10(14)15-12(9)11(8)13/h9,12H,3-7H2,1-2H3
• InChI Key: AFUVERHXBGWDBX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₈O₂
• Molecular Weight: 206.28 g/mol
• Exact Mass: 206.130679813 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.83
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• AFUVERHXBGWDBX-UHFFFAOYSA-N
• 2H-Indeno[1,2-b]furan-2-one, 3,3a,4,5,6,7,8,8b-octahydro-8,8-dimethyl
• 8,8-Dimethyl-3,3a,4,5,6,7,8,8b-octahydro-2H-indeno[1,2-b]furan-2-one
• 8,8-Dimethyl-3,3a,4,5,6,7,8,8b-octahydro-2H-indeno[1,2-b]furan-2-one #

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.9094	90.94%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5444	54.44%
OATP2B1 inhibitior	-	0.8491	84.91%
OATP1B1 inhibitior	+	0.8582	85.82%
OATP1B3 inhibitior	+	0.9597	95.97%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	-	0.9402	94.02%
P-glycoprotein inhibitior	-	0.9312	93.12%
P-glycoprotein substrate	-	0.9550	95.50%
CYP3A4 substrate	+	0.5101	51.01%
CYP2C9 substrate	-	0.8092	80.92%
CYP2D6 substrate	-	0.8502	85.02%
CYP3A4 inhibition	-	0.8169	81.69%
CYP2C9 inhibition	-	0.9181	91.81%
CYP2C19 inhibition	+	0.5390	53.90%
CYP2D6 inhibition	-	0.9222	92.22%
CYP1A2 inhibition	-	0.5649	56.49%
CYP2C8 inhibition	-	0.9475	94.75%
CYP inhibitory promiscuity	-	0.8733	87.33%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5157	51.57%
Eye corrosion	-	0.9538	95.38%
Eye irritation	+	0.7209	72.09%
Skin irritation	+	0.4936	49.36%
Skin corrosion	-	0.9432	94.32%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5603	56.03%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	+	0.5731	57.31%
skin sensitisation	+	0.6693	66.93%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.7493	74.93%
Acute Oral Toxicity (c)	III	0.7649	76.49%
Estrogen receptor binding	-	0.7820	78.20%
Androgen receptor binding	-	0.7283	72.83%
Thyroid receptor binding	-	0.6969	69.69%
Glucocorticoid receptor binding	-	0.6212	62.12%
Aromatase binding	-	0.7398	73.98%
PPAR gamma	-	0.8454	84.54%
Honey bee toxicity	-	0.8309	83.09%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.9776	97.76%

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	95.54%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.61%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.11%	97.25%
CHEMBL2581	P07339	Cathepsin D	89.01%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.03%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.11%	99.23%
CHEMBL1902	P62942	FK506-binding protein 1A	83.99%	97.05%
CHEMBL2996	Q05655	Protein kinase C delta	83.74%	97.79%
CHEMBL299	P17252	Protein kinase C alpha	82.74%	98.03%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.57%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.25%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.12%	96.09%

Plants that contains it

• Citrus × aurantium
• Citrus deliciosa

Cross-Links

• PubChem: 605626
• NPASS: NPC35233