Acremeremophilane E

Details

• Internal ID: d2bd1b78-30c9-4cfb-a681-8971c43c3382
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: [(4aR,5R,6S,9aS)-9a-hydroxy-3,4a,5-trimethyl-2-oxo-5,6-dihydro-4H-benzo[f][1]benzofuran-6-yl] (E)-hex-4-enoate
• InChI: InChI=1S/C21H26O5/c1-5-6-7-8-18(22)25-17-10-9-15-11-21(24)16(13(2)19(23)26-21)12-20(15,4)14(17)3/h5-6,9-11,14,17,24H,7-8,12H2,1-4H3/b6-5+/t14-,17-,20+,21-/m0/s1
• InChI Key: UEQFUKYSYIDACR-GVTAMQEQSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₆O₅
• Molecular Weight: 358.40 g/mol
• Exact Mass: 358.17802393 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 3.36
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

• CHEMBL4558418

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9938	99.38%
Caco-2	+	0.6354	63.54%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7315	73.15%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8033	80.33%
OATP1B3 inhibitior	-	0.3166	31.66%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.5803	58.03%
BSEP inhibitior	+	0.8175	81.75%
P-glycoprotein inhibitior	+	0.7340	73.40%
P-glycoprotein substrate	-	0.5793	57.93%
CYP3A4 substrate	+	0.6707	67.07%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8966	89.66%
CYP3A4 inhibition	-	0.5907	59.07%
CYP2C9 inhibition	-	0.7596	75.96%
CYP2C19 inhibition	-	0.9161	91.61%
CYP2D6 inhibition	-	0.9548	95.48%
CYP1A2 inhibition	-	0.5429	54.29%
CYP2C8 inhibition	-	0.6830	68.30%
CYP inhibitory promiscuity	-	0.7829	78.29%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5036	50.36%
Eye corrosion	-	0.9887	98.87%
Eye irritation	-	0.9644	96.44%
Skin irritation	+	0.5547	55.47%
Skin corrosion	-	0.8434	84.34%
Ames mutagenesis	-	0.6354	63.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4557	45.57%
Micronuclear	-	0.7000	70.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.7957	79.57%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	+	0.5230	52.30%
Acute Oral Toxicity (c)	III	0.5249	52.49%
Estrogen receptor binding	+	0.7439	74.39%
Androgen receptor binding	+	0.5351	53.51%
Thyroid receptor binding	+	0.6026	60.26%
Glucocorticoid receptor binding	+	0.7695	76.95%
Aromatase binding	+	0.5750	57.50%
PPAR gamma	+	0.5513	55.13%
Honey bee toxicity	-	0.7607	76.07%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9814	98.14%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.66%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.44%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.09%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.32%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.83%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.87%	89.00%
CHEMBL4208	P20618	Proteasome component C5	88.85%	90.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.24%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.26%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	86.07%	90.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.42%	97.25%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.85%	91.07%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.24%	99.23%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.16%	96.47%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132520157
• LOTUS: LTS0182497
• wikiData: Q105271063