(1-Hydroxy-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-9-yl) acetate

Details

• Internal ID: d4964e86-8e86-4763-aa23-b26dc1b6b682
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: (1-hydroxy-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-9-yl) acetate
• InChI: InChI=1S/C17H26O4/c1-10(18)21-13-7-8-16(2,3)12-6-5-11-9-20-15(19)14(11)17(12,13)4/h5,12-15,19H,6-9H2,1-4H3
• InChI Key: UCGWXCHOMWPIBD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₆O₄
• Molecular Weight: 294.40 g/mol
• Exact Mass: 294.18310931 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.66
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9938	99.38%
Caco-2	+	0.8000	80.00%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8801	88.01%
OATP2B1 inhibitior	-	0.8609	86.09%
OATP1B1 inhibitior	+	0.8984	89.84%
OATP1B3 inhibitior	+	0.8914	89.14%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	+	0.6000	60.00%
BSEP inhibitior	-	0.7109	71.09%
P-glycoprotein inhibitior	-	0.7923	79.23%
P-glycoprotein substrate	-	0.8835	88.35%
CYP3A4 substrate	+	0.6629	66.29%
CYP2C9 substrate	-	0.8021	80.21%
CYP2D6 substrate	-	0.8685	86.85%
CYP3A4 inhibition	-	0.7076	70.76%
CYP2C9 inhibition	-	0.6742	67.42%
CYP2C19 inhibition	-	0.7877	78.77%
CYP2D6 inhibition	-	0.9153	91.53%
CYP1A2 inhibition	-	0.6029	60.29%
CYP2C8 inhibition	-	0.6066	60.66%
CYP inhibitory promiscuity	-	0.7808	78.08%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5883	58.83%
Eye corrosion	-	0.9907	99.07%
Eye irritation	-	0.9603	96.03%
Skin irritation	-	0.5357	53.57%
Skin corrosion	-	0.9490	94.90%
Ames mutagenesis	-	0.5523	55.23%
Human Ether-a-go-go-Related Gene inhibition	-	0.5989	59.89%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	+	0.5291	52.91%
skin sensitisation	-	0.8244	82.44%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	+	0.6547	65.47%
Acute Oral Toxicity (c)	III	0.6743	67.43%
Estrogen receptor binding	+	0.7614	76.14%
Androgen receptor binding	-	0.4934	49.34%
Thyroid receptor binding	+	0.6281	62.81%
Glucocorticoid receptor binding	-	0.4903	49.03%
Aromatase binding	-	0.7126	71.26%
PPAR gamma	+	0.6076	60.76%
Honey bee toxicity	-	0.7564	75.64%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5705	57.05%
Fish aquatic toxicity	+	0.9960	99.60%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.78%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.00%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.89%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.60%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.91%	92.94%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.58%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.78%	97.09%
CHEMBL2581	P07339	Cathepsin D	83.96%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	83.78%	91.19%
CHEMBL5028	O14672	ADAM10	83.68%	97.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.21%	86.33%

Plants that contains it

• Macrothelypteris torresiana

Cross-Links

• PubChem: 162849227
• LOTUS: LTS0116221
• wikiData: Q105269899