(4aS,7R)-3-hydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-5,6,7,8-tetrahydronaphthalen-2-one

Details

• Internal ID: f73fc649-27ce-4cfa-be9c-d145ee7d4019
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids
• IUPAC Name: (4aS,7R)-3-hydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-5,6,7,8-tetrahydronaphthalen-2-one
• InChI: InChI=1S/C15H20O2/c1-9(2)11-5-6-15(4)8-13(16)14(17)10(3)12(15)7-11/h8,11,16H,1,5-7H2,2-4H3/t11-,15+/m1/s1
• InChI Key: ANBQZRWVQGYZGU-ABAIWWIYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₂
• Molecular Weight: 232.32 g/mol
• Exact Mass: 232.146329876 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 3.71
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9962	99.62%
Caco-2	+	0.8392	83.92%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6246	62.46%
OATP2B1 inhibitior	-	0.8518	85.18%
OATP1B1 inhibitior	+	0.9146	91.46%
OATP1B3 inhibitior	+	0.9309	93.09%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	+	0.7000	70.00%
BSEP inhibitior	-	0.8196	81.96%
P-glycoprotein inhibitior	-	0.9393	93.93%
P-glycoprotein substrate	-	0.8317	83.17%
CYP3A4 substrate	+	0.5641	56.41%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8765	87.65%
CYP3A4 inhibition	-	0.7773	77.73%
CYP2C9 inhibition	-	0.7293	72.93%
CYP2C19 inhibition	-	0.5294	52.94%
CYP2D6 inhibition	-	0.9154	91.54%
CYP1A2 inhibition	-	0.5733	57.33%
CYP2C8 inhibition	-	0.8996	89.96%
CYP inhibitory promiscuity	-	0.8302	83.02%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5455	54.55%
Eye corrosion	-	0.9878	98.78%
Eye irritation	+	0.6202	62.02%
Skin irritation	+	0.5905	59.05%
Skin corrosion	-	0.9607	96.07%
Ames mutagenesis	-	0.8537	85.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.3625	36.25%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	+	0.6338	63.38%
skin sensitisation	+	0.5066	50.66%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.7809	78.09%
Acute Oral Toxicity (c)	III	0.8159	81.59%
Estrogen receptor binding	-	0.7263	72.63%
Androgen receptor binding	-	0.6905	69.05%
Thyroid receptor binding	-	0.5609	56.09%
Glucocorticoid receptor binding	-	0.5877	58.77%
Aromatase binding	-	0.6101	61.01%
PPAR gamma	+	0.5196	51.96%
Honey bee toxicity	-	0.8998	89.98%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9961	99.61%

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	96.75%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.33%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.81%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	87.57%	94.75%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	84.83%	93.40%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.44%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.25%	96.09%
CHEMBL1902	P62942	FK506-binding protein 1A	83.84%	97.05%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.54%	93.03%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.02%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.80%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.79%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.59%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.69%	94.45%

Plants that contains it

• Nicotiana undulata

Cross-Links

• PubChem: 162910312
• LOTUS: LTS0010706
• wikiData: Q104915052