10-hydroxy-1,6,6,9a-tetramethyl-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-11-one

Details

• Internal ID: 093262be-2caa-48f2-a175-1bbf8bcfd27a
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids
• IUPAC Name: 10-hydroxy-1,6,6,9a-tetramethyl-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-11-one
• InChI: InChI=1S/C20H24O3/c1-11-10-23-18-12-6-7-13-19(2,3)8-5-9-20(13,4)15(12)17(22)16(21)14(11)18/h6-7,11,22H,5,8-10H2,1-4H3
• InChI Key: BSYAFKNFPLZUGV-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₄O₃
• Molecular Weight: 312.40 g/mol
• Exact Mass: 312.17254462 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 4.38
• 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	+	0.9956	99.56%
Caco-2	+	0.8459	84.59%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7448	74.48%
OATP2B1 inhibitior	-	0.8602	86.02%
OATP1B1 inhibitior	+	0.8929	89.29%
OATP1B3 inhibitior	+	0.9759	97.59%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	+	0.6000	60.00%
BSEP inhibitior	-	0.5000	50.00%
P-glycoprotein inhibitior	-	0.7975	79.75%
P-glycoprotein substrate	-	0.6722	67.22%
CYP3A4 substrate	+	0.5873	58.73%
CYP2C9 substrate	-	0.8046	80.46%
CYP2D6 substrate	-	0.8755	87.55%
CYP3A4 inhibition	-	0.9263	92.63%
CYP2C9 inhibition	-	0.6685	66.85%
CYP2C19 inhibition	-	0.7284	72.84%
CYP2D6 inhibition	-	0.8755	87.55%
CYP1A2 inhibition	+	0.5647	56.47%
CYP2C8 inhibition	-	0.8323	83.23%
CYP inhibitory promiscuity	-	0.6744	67.44%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.4731	47.31%
Eye corrosion	-	0.9873	98.73%
Eye irritation	-	0.7315	73.15%
Skin irritation	-	0.5202	52.02%
Skin corrosion	-	0.9275	92.75%
Ames mutagenesis	-	0.5154	51.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.6472	64.72%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	+	0.5106	51.06%
skin sensitisation	-	0.7012	70.12%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.8077	80.77%
Acute Oral Toxicity (c)	III	0.7138	71.38%
Estrogen receptor binding	+	0.7948	79.48%
Androgen receptor binding	+	0.6477	64.77%
Thyroid receptor binding	+	0.7028	70.28%
Glucocorticoid receptor binding	+	0.7544	75.44%
Aromatase binding	-	0.5150	51.50%
PPAR gamma	+	0.8766	87.66%
Honey bee toxicity	-	0.8663	86.63%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.9789	97.89%

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	97.78%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.40%	97.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	94.96%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.75%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.61%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	90.18%	94.75%
CHEMBL2581	P07339	Cathepsin D	89.44%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.42%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.12%	97.09%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	83.05%	93.40%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.52%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.26%	85.14%

Plants that contains it

• Salvia apiana

Cross-Links

• PubChem: 163028383
• LOTUS: LTS0014693
• wikiData: Q104945461