Acetyljaspiferal E

Details

• Internal ID: 6ffa4326-945f-466f-9f6a-a992ffea1f04
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids
• IUPAC Name: (3Z,3aS,5aR,6R,7R,9aR,9bS)-7-acetyloxy-3a,6,9a-trimethyl-2-oxo-3-[(E)-5-oxopent-3-en-2-ylidene]-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalene-6-carboxylic acid
• InChI: InChI=1S/C24H32O6/c1-14(7-6-12-25)20-16(27)13-18-22(3)11-9-19(30-15(2)26)24(5,21(28)29)17(22)8-10-23(18,20)4/h6-7,12,17-19H,8-11,13H2,1-5H3,(H,28,29)/b7-6+,20-14+/t17-,18+,19-,22+,23+,24-/m1/s1
• InChI Key: WHGWJEWDUBCQJM-MGYIBXFFSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₂O₆
• Molecular Weight: 416.50 g/mol
• Exact Mass: 416.21988874 g/mol
• Topological Polar Surface Area (TPSA): 97.70 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 3.89
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

• CHEMBL391289

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9888	98.88%
Caco-2	+	0.5190	51.90%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7943	79.43%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8289	82.89%
OATP1B3 inhibitior	+	0.8647	86.47%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.7521	75.21%
BSEP inhibitior	+	0.8519	85.19%
P-glycoprotein inhibitior	-	0.4537	45.37%
P-glycoprotein substrate	-	0.7870	78.70%
CYP3A4 substrate	+	0.6700	67.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9101	91.01%
CYP3A4 inhibition	-	0.8362	83.62%
CYP2C9 inhibition	-	0.9099	90.99%
CYP2C19 inhibition	-	0.9297	92.97%
CYP2D6 inhibition	-	0.9664	96.64%
CYP1A2 inhibition	+	0.6359	63.59%
CYP2C8 inhibition	-	0.6308	63.08%
CYP inhibitory promiscuity	-	0.9290	92.90%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5641	56.41%
Eye corrosion	-	0.9946	99.46%
Eye irritation	-	0.9427	94.27%
Skin irritation	+	0.7422	74.22%
Skin corrosion	-	0.9475	94.75%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7171	71.71%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	-	0.6445	64.45%
skin sensitisation	-	0.7852	78.52%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.9778	97.78%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.4560	45.60%
Acute Oral Toxicity (c)	III	0.3695	36.95%
Estrogen receptor binding	+	0.7907	79.07%
Androgen receptor binding	+	0.5224	52.24%
Thyroid receptor binding	+	0.6224	62.24%
Glucocorticoid receptor binding	+	0.8014	80.14%
Aromatase binding	+	0.6337	63.37%
PPAR gamma	+	0.6592	65.92%
Honey bee toxicity	-	0.8119	81.19%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9972	99.72%

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	95.31%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.74%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	91.42%	91.19%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	90.59%	93.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.71%	91.11%
CHEMBL5028	O14672	ADAM10	85.33%	97.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.09%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.92%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.85%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.05%	99.23%
CHEMBL2581	P07339	Cathepsin D	83.97%	98.95%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.50%	93.04%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.27%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.85%	89.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.33%	82.69%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44434369
• LOTUS: LTS0152080
• wikiData: Q105305300