Anteaglonialide A

Details

• Internal ID: 385e961e-7414-4cb3-894a-fbc98f17e40a
• Taxonomy: Benzenoids > Naphthalenes
• IUPAC Name: (4S,5S)-4-hydroxy-5-[(1'S,5'R)-5'-hydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,2'-cyclohexane]-1'-yl]oxolan-2-one
• InChI: InChI=1S/C20H20O6/c21-12-7-8-20(13(9-12)19-14(22)10-17(23)24-19)25-15-5-1-3-11-4-2-6-16(26-20)18(11)15/h1-6,12-14,19,21-22H,7-10H2/t12-,13+,14+,19+/m1/s1
• InChI Key: JGGAIMHFJGEJKE-BZIRYSOJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₀O₆
• Molecular Weight: 356.40 g/mol
• Exact Mass: 356.12598835 g/mol
• Topological Polar Surface Area (TPSA): 85.20 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.14
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9245	92.45%
Caco-2	-	0.5140	51.40%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8719	87.19%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8761	87.61%
OATP1B3 inhibitior	+	0.8498	84.98%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.8608	86.08%
BSEP inhibitior	-	0.6106	61.06%
P-glycoprotein inhibitior	-	0.6236	62.36%
P-glycoprotein substrate	-	0.7551	75.51%
CYP3A4 substrate	+	0.6063	60.63%
CYP2C9 substrate	+	0.5936	59.36%
CYP2D6 substrate	-	0.8025	80.25%
CYP3A4 inhibition	-	0.7004	70.04%
CYP2C9 inhibition	-	0.7916	79.16%
CYP2C19 inhibition	-	0.7148	71.48%
CYP2D6 inhibition	-	0.8832	88.32%
CYP1A2 inhibition	-	0.7903	79.03%
CYP2C8 inhibition	-	0.6895	68.95%
CYP inhibitory promiscuity	-	0.9424	94.24%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.4286	42.86%
Eye corrosion	-	0.9901	99.01%
Eye irritation	-	0.9027	90.27%
Skin irritation	-	0.7159	71.59%
Skin corrosion	-	0.9405	94.05%
Ames mutagenesis	+	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6845	68.45%
Micronuclear	-	0.5600	56.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.8834	88.34%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	+	0.6935	69.35%
Acute Oral Toxicity (c)	III	0.3189	31.89%
Estrogen receptor binding	+	0.7258	72.58%
Androgen receptor binding	+	0.6638	66.38%
Thyroid receptor binding	+	0.5417	54.17%
Glucocorticoid receptor binding	+	0.6781	67.81%
Aromatase binding	+	0.5389	53.89%
PPAR gamma	+	0.6866	68.66%
Honey bee toxicity	-	0.7812	78.12%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.9393	93.93%

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	96.66%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.09%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.56%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.37%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.06%	100.00%
CHEMBL2581	P07339	Cathepsin D	83.80%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.76%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.34%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132560711
• LOTUS: LTS0271453
• wikiData: Q77570608