[(Z)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enyl] acetate

Details

• Internal ID: d974deb6-6f0f-4f95-8724-0a03f8a7e164
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [(Z)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enyl] acetate
• InChI: InChI=1S/C17H26O2/c1-11(10-19-14(4)18)9-15-7-5-12(2)16-8-6-13(3)17(15)16/h9,12,15-16H,5-8,10H2,1-4H3/b11-9-/t12-,15+,16-/m1/s1
• InChI Key: GMTBKCJRMNJNFL-RTKBHWQPSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₆O₂
• Molecular Weight: 262.40 g/mol
• Exact Mass: 262.193280068 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 4.27
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8462	84.62%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.3737	37.37%
OATP2B1 inhibitior	-	0.8525	85.25%
OATP1B1 inhibitior	+	0.9011	90.11%
OATP1B3 inhibitior	+	0.8601	86.01%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.6857	68.57%
P-glycoprotein inhibitior	-	0.7775	77.75%
P-glycoprotein substrate	-	0.8601	86.01%
CYP3A4 substrate	+	0.5569	55.69%
CYP2C9 substrate	+	0.5963	59.63%
CYP2D6 substrate	-	0.8518	85.18%
CYP3A4 inhibition	-	0.9181	91.81%
CYP2C9 inhibition	-	0.7385	73.85%
CYP2C19 inhibition	-	0.6580	65.80%
CYP2D6 inhibition	-	0.8937	89.37%
CYP1A2 inhibition	-	0.5973	59.73%
CYP2C8 inhibition	-	0.6877	68.77%
CYP inhibitory promiscuity	-	0.5789	57.89%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.5429	54.29%
Eye corrosion	-	0.8783	87.83%
Eye irritation	-	0.6372	63.72%
Skin irritation	-	0.6240	62.40%
Skin corrosion	-	0.9906	99.06%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6577	65.77%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	+	0.5427	54.27%
skin sensitisation	+	0.5498	54.98%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	-	0.6222	62.22%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	-	0.8081	80.81%
Acute Oral Toxicity (c)	III	0.8333	83.33%
Estrogen receptor binding	-	0.8303	83.03%
Androgen receptor binding	-	0.5317	53.17%
Thyroid receptor binding	-	0.6039	60.39%
Glucocorticoid receptor binding	-	0.5440	54.40%
Aromatase binding	-	0.8082	80.82%
PPAR gamma	-	0.6299	62.99%
Honey bee toxicity	-	0.8889	88.89%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6255	62.55%
Fish aquatic toxicity	+	0.9967	99.67%

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	96.95%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.51%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.37%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.54%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.45%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.93%	99.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.27%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.82%	95.56%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.66%	94.33%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.73%	94.80%

Plants that contains it

• Valeriana officinalis

Cross-Links

• PubChem: 163090254
• LOTUS: LTS0238034
• wikiData: Q105012148