9b-hydroxy-6,6,9a-trimethyl-5a,7,8,9-tetrahydro-3H-benzo[g][2]benzofuran-1,5-dione

Details

• Internal ID: dbb5989f-f4e0-4b49-b7ee-c0fc85dfffda
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: 9b-hydroxy-6,6,9a-trimethyl-5a,7,8,9-tetrahydro-3H-benzo[g][2]benzofuran-1,5-dione
• InChI: InChI=1S/C15H20O4/c1-13(2)5-4-6-14(3)11(13)10(16)7-9-8-19-12(17)15(9,14)18/h7,11,18H,4-6,8H2,1-3H3
• InChI Key: LGVCGEBNSHQLLO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₄
• Molecular Weight: 264.32 g/mol
• Exact Mass: 264.13615911 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 1.62
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9903	99.03%
Caco-2	+	0.8932	89.32%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8510	85.10%
OATP2B1 inhibitior	-	0.8545	85.45%
OATP1B1 inhibitior	+	0.8456	84.56%
OATP1B3 inhibitior	+	0.8781	87.81%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	+	0.6104	61.04%
BSEP inhibitior	-	0.8834	88.34%
P-glycoprotein inhibitior	-	0.9384	93.84%
P-glycoprotein substrate	-	0.8863	88.63%
CYP3A4 substrate	+	0.5621	56.21%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9066	90.66%
CYP3A4 inhibition	-	0.8752	87.52%
CYP2C9 inhibition	-	0.6117	61.17%
CYP2C19 inhibition	-	0.8478	84.78%
CYP2D6 inhibition	-	0.9164	91.64%
CYP1A2 inhibition	-	0.5743	57.43%
CYP2C8 inhibition	-	0.8696	86.96%
CYP inhibitory promiscuity	-	0.8720	87.20%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.4905	49.05%
Eye corrosion	-	0.9878	98.78%
Eye irritation	-	0.7910	79.10%
Skin irritation	+	0.5273	52.73%
Skin corrosion	-	0.9093	90.93%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8591	85.91%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	+	0.8211	82.11%
skin sensitisation	-	0.7950	79.50%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	+	0.5617	56.17%
Acute Oral Toxicity (c)	III	0.6518	65.18%
Estrogen receptor binding	+	0.6471	64.71%
Androgen receptor binding	+	0.7340	73.40%
Thyroid receptor binding	+	0.5814	58.14%
Glucocorticoid receptor binding	+	0.6164	61.64%
Aromatase binding	-	0.6671	66.71%
PPAR gamma	-	0.7451	74.51%
Honey bee toxicity	-	0.9393	93.93%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9943	99.43%

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	92.87%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.83%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.27%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.68%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.54%	100.00%
CHEMBL2581	P07339	Cathepsin D	84.49%	98.95%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	84.06%	83.57%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.94%	96.77%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.89%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.64%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.89%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.81%	96.09%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	80.81%	94.78%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.66%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.09%	95.89%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.00%	93.99%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587729
• LOTUS: LTS0104728
• wikiData: Q77572820