[(1S,2R,3aS,7S,9S,9aS,9bR)-2-methoxy-1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl] acetate

Details

• Internal ID: 70eea420-f2c8-48b7-b140-45078fa2e91b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [(1S,2R,3aS,7S,9S,9aS,9bR)-2-methoxy-1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl] acetate
• InChI: InChI=1S/C18H28O4/c1-10-8-14(21-12(3)19)9-13-6-7-15-16(18(10,13)4)11(2)17(20-5)22-15/h9-11,14-17H,6-8H2,1-5H3/t10-,11-,14-,15-,16-,17+,18+/m0/s1
• InChI Key: HNGXYIVQLQGYNF-QHMILBNKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₈O₄
• Molecular Weight: 308.40 g/mol
• Exact Mass: 308.19875937 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 3.31
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9957	99.57%
Caco-2	+	0.8375	83.75%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6367	63.67%
OATP2B1 inhibitior	-	0.8591	85.91%
OATP1B1 inhibitior	+	0.8667	86.67%
OATP1B3 inhibitior	+	0.9610	96.10%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.6370	63.70%
P-glycoprotein inhibitior	-	0.6561	65.61%
P-glycoprotein substrate	-	0.7805	78.05%
CYP3A4 substrate	+	0.6702	67.02%
CYP2C9 substrate	-	0.8047	80.47%
CYP2D6 substrate	-	0.8772	87.72%
CYP3A4 inhibition	-	0.6629	66.29%
CYP2C9 inhibition	-	0.8830	88.30%
CYP2C19 inhibition	-	0.8277	82.77%
CYP2D6 inhibition	-	0.9363	93.63%
CYP1A2 inhibition	-	0.5285	52.85%
CYP2C8 inhibition	-	0.6467	64.67%
CYP inhibitory promiscuity	-	0.7629	76.29%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5331	53.31%
Eye corrosion	-	0.9900	99.00%
Eye irritation	-	0.9286	92.86%
Skin irritation	-	0.5398	53.98%
Skin corrosion	-	0.9301	93.01%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5660	56.60%
Micronuclear	-	0.6800	68.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.7576	75.76%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.5888	58.88%
Acute Oral Toxicity (c)	III	0.6692	66.92%
Estrogen receptor binding	+	0.7564	75.64%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	+	0.5713	57.13%
Glucocorticoid receptor binding	+	0.7173	71.73%
Aromatase binding	-	0.5428	54.28%
PPAR gamma	+	0.5206	52.06%
Honey bee toxicity	-	0.7598	75.98%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5955	59.55%
Fish aquatic toxicity	+	0.9796	97.96%

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	98.52%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.10%	91.11%
CHEMBL241	Q14432	Phosphodiesterase 3A	91.62%	92.94%
CHEMBL340	P08684	Cytochrome P450 3A4	88.21%	91.19%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.12%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.12%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.45%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.43%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.51%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.14%	96.95%
CHEMBL5255	O00206	Toll-like receptor 4	81.04%	92.50%
CHEMBL5028	O14672	ADAM10	80.79%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 53248052
• LOTUS: LTS0152873
• wikiData: Q105030865