Anteaglonialide E

Details

• Internal ID: 79a67c68-54ac-41c0-b8f8-902270f2f37f
• Taxonomy: Benzenoids > Naphthalenes
• IUPAC Name: (3'S)-3'-[(2R)-5-oxooxolan-2-yl]spiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,4'-cyclohexane]-1'-one
• InChI: InChI=1S/C20H18O5/c21-13-9-10-20(14(11-13)15-7-8-18(22)23-15)24-16-5-1-3-12-4-2-6-17(25-20)19(12)16/h1-6,14-15H,7-11H2/t14-,15+/m0/s1
• InChI Key: HKTGJUMSROJPJY-LSDHHAIUSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₈O₅
• Molecular Weight: 338.40 g/mol
• Exact Mass: 338.11542367 g/mol
• Topological Polar Surface Area (TPSA): 61.80 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 3.38
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9808	98.08%
Caco-2	+	0.5373	53.73%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8388	83.88%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9352	93.52%
OATP1B3 inhibitior	+	0.9618	96.18%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.7027	70.27%
P-glycoprotein inhibitior	+	0.5976	59.76%
P-glycoprotein substrate	-	0.8786	87.86%
CYP3A4 substrate	+	0.5636	56.36%
CYP2C9 substrate	+	0.5918	59.18%
CYP2D6 substrate	-	0.7912	79.12%
CYP3A4 inhibition	+	0.6964	69.64%
CYP2C9 inhibition	+	0.5684	56.84%
CYP2C19 inhibition	-	0.5189	51.89%
CYP2D6 inhibition	-	0.7754	77.54%
CYP1A2 inhibition	-	0.7231	72.31%
CYP2C8 inhibition	-	0.7003	70.03%
CYP inhibitory promiscuity	-	0.8389	83.89%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.5253	52.53%
Eye corrosion	-	0.9588	95.88%
Eye irritation	-	0.8527	85.27%
Skin irritation	-	0.7091	70.91%
Skin corrosion	-	0.9427	94.27%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8603	86.03%
Micronuclear	-	0.6400	64.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	-	0.9133	91.33%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	+	0.6924	69.24%
Acute Oral Toxicity (c)	III	0.6353	63.53%
Estrogen receptor binding	+	0.7799	77.99%
Androgen receptor binding	+	0.6839	68.39%
Thyroid receptor binding	-	0.6317	63.17%
Glucocorticoid receptor binding	-	0.5390	53.90%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.5883	58.83%
Honey bee toxicity	-	0.8210	82.10%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.6900	69.00%
Fish aquatic toxicity	+	0.9695	96.95%

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	96.10%	91.11%
CHEMBL240	Q12809	HERG	95.62%	89.76%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.18%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.06%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.63%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.38%	100.00%
CHEMBL2581	P07339	Cathepsin D	83.82%	98.95%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	83.63%	93.40%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	81.54%	97.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.04%	97.25%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.88%	93.99%
CHEMBL2535	P11166	Glucose transporter	80.82%	98.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.62%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.33%	96.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132560715
• LOTUS: LTS0056174
• wikiData: Q77500117