9-hydroxy-4a,7,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-one

Details

• Internal ID: 21ee59a5-5c07-491b-9121-e33b4b0ba3b0
• Taxonomy: Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones
• IUPAC Name: 9-hydroxy-4a,7,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-one
• InChI: InChI=1S/C17H28O3/c1-15(2)9-11(18)10-16(3)12(15)7-8-17(4)13(16)5-6-14(19)20-17/h11-13,18H,5-10H2,1-4H3
• InChI Key: UFBUDGKCVXEAIH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₈O₃
• Molecular Weight: 280.40 g/mol
• Exact Mass: 280.20384475 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 3.30
• 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	+	0.9902	99.02%
Caco-2	+	0.7428	74.28%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6502	65.02%
OATP2B1 inhibitior	-	0.8544	85.44%
OATP1B1 inhibitior	+	0.9126	91.26%
OATP1B3 inhibitior	+	0.9769	97.69%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.6302	63.02%
P-glycoprotein inhibitior	-	0.8230	82.30%
P-glycoprotein substrate	-	0.9196	91.96%
CYP3A4 substrate	+	0.5953	59.53%
CYP2C9 substrate	-	0.8164	81.64%
CYP2D6 substrate	-	0.8228	82.28%
CYP3A4 inhibition	-	0.9072	90.72%
CYP2C9 inhibition	-	0.8756	87.56%
CYP2C19 inhibition	-	0.8931	89.31%
CYP2D6 inhibition	-	0.9617	96.17%
CYP1A2 inhibition	-	0.9147	91.47%
CYP2C8 inhibition	-	0.8608	86.08%
CYP inhibitory promiscuity	-	0.9937	99.37%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.7290	72.90%
Eye corrosion	-	0.9771	97.71%
Eye irritation	-	0.7422	74.22%
Skin irritation	-	0.5719	57.19%
Skin corrosion	-	0.9015	90.15%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6900	69.00%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.7625	76.25%
skin sensitisation	-	0.6414	64.14%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	+	0.6593	65.93%
Acute Oral Toxicity (c)	III	0.7887	78.87%
Estrogen receptor binding	+	0.7262	72.62%
Androgen receptor binding	-	0.5695	56.95%
Thyroid receptor binding	+	0.5798	57.98%
Glucocorticoid receptor binding	+	0.6534	65.34%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	-	0.6796	67.96%
Honey bee toxicity	-	0.8998	89.98%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.8505	85.05%

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	96.38%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.83%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.84%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.56%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.28%	95.56%
CHEMBL1871	P10275	Androgen Receptor	84.07%	96.43%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.89%	82.69%
CHEMBL2581	P07339	Cathepsin D	83.76%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.75%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.51%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.15%	94.45%

Plants that contains it

• Salvia palaestina

Cross-Links

• PubChem: 163031760
• LOTUS: LTS0225544
• wikiData: Q105271363