CID 139587438

Details

• Internal ID: 3de00d72-6c00-4518-8d96-4972c4361648
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: 7-hydroxy-6,6,9a-trimethyl-3a,4,5,5a,7,8,9,9b-octahydro-3H-benzo[g][2]benzofuran-1-one
• InChI: InChI=1S/C15H24O3/c1-14(2)10-5-4-9-8-18-13(17)12(9)15(10,3)7-6-11(14)16/h9-12,16H,4-8H2,1-3H3
• InChI Key: YTPPVTGAFMNBMU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₃
• Molecular Weight: 252.35 g/mol
• Exact Mass: 252.17254462 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.37
• H-Bond Acceptor: 3
• 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	+	0.9945	99.45%
Caco-2	+	0.8033	80.33%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.8188	81.88%
OATP2B1 inhibitior	-	0.8524	85.24%
OATP1B1 inhibitior	+	0.9343	93.43%
OATP1B3 inhibitior	+	0.9200	92.00%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	+	0.6500	65.00%
BSEP inhibitior	-	0.8308	83.08%
P-glycoprotein inhibitior	-	0.9103	91.03%
P-glycoprotein substrate	-	0.9139	91.39%
CYP3A4 substrate	+	0.6100	61.00%
CYP2C9 substrate	-	0.8164	81.64%
CYP2D6 substrate	-	0.8228	82.28%
CYP3A4 inhibition	-	0.7454	74.54%
CYP2C9 inhibition	-	0.7069	70.69%
CYP2C19 inhibition	-	0.7838	78.38%
CYP2D6 inhibition	-	0.9578	95.78%
CYP1A2 inhibition	-	0.8875	88.75%
CYP2C8 inhibition	-	0.9382	93.82%
CYP inhibitory promiscuity	-	0.9580	95.80%
UGT catelyzed	-	0.6638	66.38%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6384	63.84%
Eye corrosion	-	0.9880	98.80%
Eye irritation	-	0.8479	84.79%
Skin irritation	-	0.6097	60.97%
Skin corrosion	-	0.9288	92.88%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6350	63.50%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.5138	51.38%
skin sensitisation	-	0.8181	81.81%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.5553	55.53%
Acute Oral Toxicity (c)	III	0.5304	53.04%
Estrogen receptor binding	+	0.6447	64.47%
Androgen receptor binding	+	0.5548	55.48%
Thyroid receptor binding	+	0.5485	54.85%
Glucocorticoid receptor binding	-	0.6309	63.09%
Aromatase binding	-	0.7288	72.88%
PPAR gamma	-	0.7338	73.38%
Honey bee toxicity	-	0.8592	85.92%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	0.9684	96.84%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.09%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.49%	100.00%
CHEMBL2581	P07339	Cathepsin D	87.76%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.54%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.71%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.23%	89.00%
CHEMBL1937	Q92769	Histone deacetylase 2	82.55%	94.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.45%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.99%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.79%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587438
• LOTUS: LTS0062172
• wikiData: Q77566038