(8-hydroxy-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulen-7-yl) acetate

Details

• Internal ID: ba96888d-b120-4a7b-83bf-0422aaded34e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (8-hydroxy-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulen-7-yl) acetate
• InChI: InChI=1S/C17H26O3/c1-11-10-17(4)12(2)6-5-7-14(17)8-9-15(19)16(11)20-13(3)18/h7,10,12,15-16,19H,5-6,8-9H2,1-4H3
• InChI Key: UPMMTQHHDKQSNI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₆O₃
• Molecular Weight: 278.40 g/mol
• Exact Mass: 278.18819469 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 3.38
• H-Bond Acceptor: 3
• 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	+	0.9973	99.73%
Caco-2	+	0.6620	66.20%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8227	82.27%
OATP2B1 inhibitior	-	0.8578	85.78%
OATP1B1 inhibitior	+	0.9047	90.47%
OATP1B3 inhibitior	+	0.9837	98.37%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	-	0.7546	75.46%
P-glycoprotein inhibitior	-	0.7682	76.82%
P-glycoprotein substrate	-	0.7012	70.12%
CYP3A4 substrate	+	0.6250	62.50%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8465	84.65%
CYP3A4 inhibition	-	0.8603	86.03%
CYP2C9 inhibition	-	0.8759	87.59%
CYP2C19 inhibition	-	0.8280	82.80%
CYP2D6 inhibition	-	0.9481	94.81%
CYP1A2 inhibition	-	0.8819	88.19%
CYP2C8 inhibition	-	0.5788	57.88%
CYP inhibitory promiscuity	-	0.9716	97.16%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9443	94.43%
Carcinogenicity (trinary)	Non-required	0.5272	52.72%
Eye corrosion	-	0.9890	98.90%
Eye irritation	-	0.9785	97.85%
Skin irritation	+	0.6529	65.29%
Skin corrosion	-	0.9636	96.36%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7285	72.85%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	-	0.5824	58.24%
skin sensitisation	-	0.5463	54.63%
Respiratory toxicity	-	0.7111	71.11%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.6474	64.74%
Acute Oral Toxicity (c)	IV	0.5113	51.13%
Estrogen receptor binding	-	0.5914	59.14%
Androgen receptor binding	-	0.5526	55.26%
Thyroid receptor binding	+	0.6479	64.79%
Glucocorticoid receptor binding	+	0.5887	58.87%
Aromatase binding	-	0.7538	75.38%
PPAR gamma	-	0.6165	61.65%
Honey bee toxicity	-	0.8553	85.53%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.6055	60.55%
Fish aquatic toxicity	+	0.9824	98.24%

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	96.70%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.44%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.27%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	88.79%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.82%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.41%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.16%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.21%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.21%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.72%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.27%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.44%	89.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.51%	92.94%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.25%	98.75%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.46%	93.04%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.46%	97.21%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73318383
• LOTUS: LTS0036203
• wikiData: Q105276872