[(E)-2-[(1S,2S,8S,8aS)-2-acetyloxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]prop-1-enyl] acetate

Details

• Internal ID: 3f4a070d-a34f-4168-ac7b-9e059be4e436
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives
• IUPAC Name: [(E)-2-[(1S,2S,8S,8aS)-2-acetyloxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]prop-1-enyl] acetate
• InChI: InChI=1S/C19H28O4/c1-12(11-22-14(3)20)18-17(23-15(4)21)10-9-16-8-6-7-13(2)19(16,18)5/h8,11,13,17-18H,6-7,9-10H2,1-5H3/b12-11+/t13-,17-,18-,19+/m0/s1
• InChI Key: FWAFQYXFYWBKQW-FJYZZUQMSA-N
• Popularity: 2 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: 3.90
• Atomic LogP (AlogP): 4.16
• H-Bond Acceptor: 4
• 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	+	0.9954	99.54%
Caco-2	+	0.8006	80.06%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8248	82.48%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9086	90.86%
OATP1B3 inhibitior	+	0.9260	92.60%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.7324	73.24%
P-glycoprotein inhibitior	-	0.5000	50.00%
P-glycoprotein substrate	-	0.8338	83.38%
CYP3A4 substrate	+	0.6078	60.78%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8589	85.89%
CYP3A4 inhibition	-	0.7259	72.59%
CYP2C9 inhibition	-	0.8686	86.86%
CYP2C19 inhibition	-	0.8863	88.63%
CYP2D6 inhibition	-	0.9557	95.57%
CYP1A2 inhibition	-	0.8663	86.63%
CYP2C8 inhibition	-	0.5737	57.37%
CYP inhibitory promiscuity	-	0.9121	91.21%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9443	94.43%
Carcinogenicity (trinary)	Non-required	0.5918	59.18%
Eye corrosion	-	0.9926	99.26%
Eye irritation	-	0.9187	91.87%
Skin irritation	+	0.5731	57.31%
Skin corrosion	-	0.9734	97.34%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8531	85.31%
Micronuclear	-	0.5400	54.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	-	0.6560	65.60%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.6285	62.85%
Acute Oral Toxicity (c)	III	0.8565	85.65%
Estrogen receptor binding	+	0.5666	56.66%
Androgen receptor binding	+	0.5611	56.11%
Thyroid receptor binding	-	0.4933	49.33%
Glucocorticoid receptor binding	+	0.7085	70.85%
Aromatase binding	-	0.6887	68.87%
PPAR gamma	+	0.5827	58.27%
Honey bee toxicity	-	0.7282	72.82%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5755	57.55%
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	95.36%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.38%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	89.81%	91.19%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.90%	100.00%
CHEMBL2581	P07339	Cathepsin D	86.95%	98.95%
CHEMBL4072	P07858	Cathepsin B	85.89%	93.67%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.77%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.40%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.51%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.14%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.19%	92.94%
CHEMBL5028	O14672	ADAM10	81.60%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 45102527
• LOTUS: LTS0190921
• wikiData: Q105003062