[3-Acetyloxy-2-(4a,8-dimethyl-1,3,4,5,6,7-hexahydronaphthalen-2-ylidene)propyl] acetate

Details

• Internal ID: 3580533c-7966-4f2c-b545-4a58909103be
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [3-acetyloxy-2-(4a,8-dimethyl-1,3,4,5,6,7-hexahydronaphthalen-2-ylidene)propyl] acetate
• InChI: InChI=1S/C19H28O4/c1-13-6-5-8-19(4)9-7-16(10-18(13)19)17(11-22-14(2)20)12-23-15(3)21/h5-12H2,1-4H3
• InChI Key: RGGYMCUNYFNGLD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₈O₄
• Molecular Weight: 320.40 g/mol
• Exact Mass: 320.19875937 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 4.10
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9893	98.93%
Caco-2	+	0.7831	78.31%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6797	67.97%
OATP2B1 inhibitior	-	0.8522	85.22%
OATP1B1 inhibitior	+	0.8472	84.72%
OATP1B3 inhibitior	+	0.8731	87.31%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.5413	54.13%
P-glycoprotein inhibitior	-	0.5660	56.60%
P-glycoprotein substrate	-	0.9340	93.40%
CYP3A4 substrate	+	0.5700	57.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8553	85.53%
CYP3A4 inhibition	-	0.8768	87.68%
CYP2C9 inhibition	-	0.6505	65.05%
CYP2C19 inhibition	-	0.6419	64.19%
CYP2D6 inhibition	-	0.9090	90.90%
CYP1A2 inhibition	-	0.7677	76.77%
CYP2C8 inhibition	-	0.8522	85.22%
CYP inhibitory promiscuity	-	0.6636	66.36%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.5320	53.20%
Eye corrosion	-	0.9577	95.77%
Eye irritation	+	0.8704	87.04%
Skin irritation	-	0.7309	73.09%
Skin corrosion	-	0.9774	97.74%
Ames mutagenesis	-	0.7037	70.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.4180	41.80%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	+	0.5094	50.94%
skin sensitisation	-	0.7743	77.43%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	+	0.5278	52.78%
Acute Oral Toxicity (c)	III	0.6719	67.19%
Estrogen receptor binding	-	0.5170	51.70%
Androgen receptor binding	+	0.5264	52.64%
Thyroid receptor binding	-	0.6437	64.37%
Glucocorticoid receptor binding	-	0.6181	61.81%
Aromatase binding	-	0.6540	65.40%
PPAR gamma	-	0.5588	55.88%
Honey bee toxicity	-	0.8596	85.96%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6655	66.55%
Fish aquatic toxicity	+	1.0000	100.00%

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	96.80%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.66%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.61%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.66%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.58%	97.25%
CHEMBL2581	P07339	Cathepsin D	84.20%	98.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.18%	95.50%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.70%	93.03%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.33%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73806981
• LOTUS: LTS0061393
• wikiData: Q105235826