(6,9a-Dimethyl-4,5,5a,7,8,9-hexahydrobenzo[g][1]benzofuran-6-yl)methyl acetate

Details

• Internal ID: f4996878-6e57-44c3-92ff-86b896650961
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: (6,9a-dimethyl-4,5,5a,7,8,9-hexahydrobenzo[g][1]benzofuran-6-yl)methyl acetate
• SMILES (Canonical): CC(=O)OCC1(CCCC2(C1CCC3=C2OC=C3)C)C
• SMILES (Isomeric): CC(=O)OCC1(CCCC2(C1CCC3=C2OC=C3)C)C
• InChI: InChI=1S/C17H24O3/c1-12(18)20-11-16(2)8-4-9-17(3)14(16)6-5-13-7-10-19-15(13)17/h7,10,14H,4-6,8-9,11H2,1-3H3
• InChI Key: NLYTZSAFGXMJNZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₄O₃
• Molecular Weight: 276.40 g/mol
• Exact Mass: 276.17254462 g/mol
• Topological Polar Surface Area (TPSA): 39.40 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 3.85
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9971	99.71%
Caco-2	+	0.9327	93.27%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6703	67.03%
OATP2B1 inhibitior	-	0.8582	85.82%
OATP1B1 inhibitior	+	0.8804	88.04%
OATP1B3 inhibitior	+	0.9402	94.02%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.6149	61.49%
P-glycoprotein inhibitior	-	0.8188	81.88%
P-glycoprotein substrate	-	0.8618	86.18%
CYP3A4 substrate	+	0.6177	61.77%
CYP2C9 substrate	-	0.7874	78.74%
CYP2D6 substrate	-	0.8169	81.69%
CYP3A4 inhibition	-	0.7320	73.20%
CYP2C9 inhibition	+	0.7861	78.61%
CYP2C19 inhibition	+	0.7816	78.16%
CYP2D6 inhibition	-	0.8161	81.61%
CYP1A2 inhibition	-	0.6173	61.73%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	+	0.6886	68.86%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.5862	58.62%
Eye corrosion	-	0.9744	97.44%
Eye irritation	-	0.9322	93.22%
Skin irritation	-	0.8604	86.04%
Skin corrosion	-	0.9801	98.01%
Ames mutagenesis	-	0.7570	75.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.7266	72.66%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	-	0.7703	77.03%
skin sensitisation	-	0.7812	78.12%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	-	0.5028	50.28%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	-	0.7912	79.12%
Acute Oral Toxicity (c)	III	0.6348	63.48%
Estrogen receptor binding	+	0.5288	52.88%
Androgen receptor binding	+	0.5709	57.09%
Thyroid receptor binding	-	0.5249	52.49%
Glucocorticoid receptor binding	-	0.5727	57.27%
Aromatase binding	+	0.5603	56.03%
PPAR gamma	+	0.5853	58.53%
Honey bee toxicity	-	0.8697	86.97%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.5045	50.45%
Fish aquatic toxicity	+	0.9958	99.58%

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	97.64%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.77%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.30%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.91%	94.45%
CHEMBL2581	P07339	Cathepsin D	91.54%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.89%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.33%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.84%	95.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.54%	92.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.38%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.53%	100.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.60%	95.71%
CHEMBL5028	O14672	ADAM10	80.12%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73176233
• LOTUS: LTS0052513
• wikiData: Q105149715