1,9b-Dihydroxy-6,6,9a-trimethyl-1,3,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-one

Details

• Internal ID: 3f33958c-f1a9-4918-9e59-279f06f5d65b
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: 1,9b-dihydroxy-6,6,9a-trimethyl-1,3,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-one
• InChI: InChI=1S/C15H22O4/c1-13(2)5-4-6-14(3)11(13)10(16)7-9-8-19-12(17)15(9,14)18/h7,11-12,17-18H,4-6,8H2,1-3H3
• InChI Key: FYRPLGHPNVTMAH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₄
• Molecular Weight: 266.33 g/mol
• Exact Mass: 266.15180918 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 1.41
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9822	98.22%
Caco-2	+	0.8274	82.74%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8232	82.32%
OATP2B1 inhibitior	-	0.8560	85.60%
OATP1B1 inhibitior	+	0.8290	82.90%
OATP1B3 inhibitior	+	0.9003	90.03%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.8962	89.62%
P-glycoprotein inhibitior	-	0.9415	94.15%
P-glycoprotein substrate	-	0.9075	90.75%
CYP3A4 substrate	+	0.5831	58.31%
CYP2C9 substrate	-	0.8054	80.54%
CYP2D6 substrate	-	0.8823	88.23%
CYP3A4 inhibition	-	0.8740	87.40%
CYP2C9 inhibition	-	0.6628	66.28%
CYP2C19 inhibition	-	0.8107	81.07%
CYP2D6 inhibition	-	0.8981	89.81%
CYP1A2 inhibition	-	0.5648	56.48%
CYP2C8 inhibition	-	0.8579	85.79%
CYP inhibitory promiscuity	-	0.8344	83.44%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.4982	49.82%
Eye corrosion	-	0.9892	98.92%
Eye irritation	-	0.9134	91.34%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9253	92.53%
Ames mutagenesis	+	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8055	80.55%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	+	0.7451	74.51%
skin sensitisation	-	0.7910	79.10%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	+	0.5714	57.14%
Acute Oral Toxicity (c)	III	0.6186	61.86%
Estrogen receptor binding	+	0.5413	54.13%
Androgen receptor binding	+	0.7151	71.51%
Thyroid receptor binding	+	0.7215	72.15%
Glucocorticoid receptor binding	+	0.6268	62.68%
Aromatase binding	-	0.5274	52.74%
PPAR gamma	-	0.7657	76.57%
Honey bee toxicity	-	0.8829	88.29%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9931	99.31%

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	95.58%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.75%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.90%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.27%	96.09%
CHEMBL2581	P07339	Cathepsin D	89.55%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.58%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.21%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.82%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.95%	97.09%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	80.86%	94.78%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162815663
• LOTUS: LTS0093075
• wikiData: Q104166910