1-(1,2,4a-trihydroxy-2,5,5,8a-tetramethyl-4,6,7,8-tetrahydro-3H-naphthalen-1-yl)-3-methylpent-3-en-2-one

Details

• Internal ID: ec0c1ffd-c4fb-4da1-84e8-6821d2ca79db
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha,beta-unsaturated ketones > b-hydroxy-alpha,beta-unsaturated ketones
• IUPAC Name: 1-(1,2,4a-trihydroxy-2,5,5,8a-tetramethyl-4,6,7,8-tetrahydro-3H-naphthalen-1-yl)-3-methylpent-3-en-2-one
• InChI: InChI=1S/C20H34O4/c1-7-14(2)15(21)13-20(24)17(5)10-8-9-16(3,4)19(17,23)12-11-18(20,6)22/h7,22-24H,8-13H2,1-6H3
• InChI Key: TYUIIMQERZUJOC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₄O₄
• Molecular Weight: 338.50 g/mol
• Exact Mass: 338.24570956 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 3.14
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9815	98.15%
Caco-2	+	0.7840	78.40%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7435	74.35%
OATP2B1 inhibitior	-	0.8531	85.31%
OATP1B1 inhibitior	+	0.8735	87.35%
OATP1B3 inhibitior	+	0.8546	85.46%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.6447	64.47%
P-glycoprotein inhibitior	-	0.8383	83.83%
P-glycoprotein substrate	-	0.8359	83.59%
CYP3A4 substrate	+	0.5482	54.82%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8825	88.25%
CYP3A4 inhibition	-	0.7564	75.64%
CYP2C9 inhibition	-	0.8294	82.94%
CYP2C19 inhibition	-	0.7501	75.01%
CYP2D6 inhibition	-	0.9459	94.59%
CYP1A2 inhibition	-	0.8896	88.96%
CYP2C8 inhibition	-	0.9460	94.60%
CYP inhibitory promiscuity	-	0.9104	91.04%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6951	69.51%
Eye corrosion	-	0.9933	99.33%
Eye irritation	-	0.6320	63.20%
Skin irritation	+	0.5577	55.77%
Skin corrosion	-	0.9474	94.74%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4649	46.49%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	+	0.7231	72.31%
skin sensitisation	-	0.6647	66.47%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.7511	75.11%
Acute Oral Toxicity (c)	I	0.4289	42.89%
Estrogen receptor binding	+	0.6828	68.28%
Androgen receptor binding	+	0.6369	63.69%
Thyroid receptor binding	+	0.5221	52.21%
Glucocorticoid receptor binding	+	0.5967	59.67%
Aromatase binding	+	0.7650	76.50%
PPAR gamma	+	0.6013	60.13%
Honey bee toxicity	-	0.8917	89.17%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9885	98.85%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.53%	96.09%
CHEMBL2581	P07339	Cathepsin D	88.99%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.72%	91.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.06%	82.69%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.51%	97.25%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	83.23%	95.17%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.67%	91.24%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.43%	95.56%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.78%	98.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.51%	94.45%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.43%	91.07%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.76%	93.00%

Plants that contains it

• Scapania undulata

Cross-Links

• PubChem: 162906776
• LOTUS: LTS0200621
• wikiData: Q105267735