Anteaglonialide B

Details

• Internal ID: 54db06f8-3a2b-4fe6-a62e-571a988deb2c
• Taxonomy: Benzenoids > Naphthalenes
• IUPAC Name: (5R)-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/C20H20O5/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/h1-6,13-15,21H,7-11H2/t13-,14+,15-/m1/s1
• InChI Key: RNRMZVIOCXVWBX-QLFBSQMISA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₀O₅
• Molecular Weight: 340.40 g/mol
• Exact Mass: 340.13107373 g/mol
• Topological Polar Surface Area (TPSA): 65.00 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 3.17
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9871	98.71%
Caco-2	+	0.5599	55.99%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8350	83.50%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9087	90.87%
OATP1B3 inhibitior	+	0.8855	88.55%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.7787	77.87%
BSEP inhibitior	-	0.4825	48.25%
P-glycoprotein inhibitior	-	0.5514	55.14%
P-glycoprotein substrate	-	0.8546	85.46%
CYP3A4 substrate	+	0.6001	60.01%
CYP2C9 substrate	+	0.5928	59.28%
CYP2D6 substrate	-	0.7829	78.29%
CYP3A4 inhibition	-	0.5240	52.40%
CYP2C9 inhibition	-	0.7911	79.11%
CYP2C19 inhibition	-	0.7036	70.36%
CYP2D6 inhibition	-	0.8183	81.83%
CYP1A2 inhibition	-	0.7929	79.29%
CYP2C8 inhibition	-	0.6658	66.58%
CYP inhibitory promiscuity	-	0.9491	94.91%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.4781	47.81%
Eye corrosion	-	0.9803	98.03%
Eye irritation	-	0.9191	91.91%
Skin irritation	-	0.7104	71.04%
Skin corrosion	-	0.9601	96.01%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7193	71.93%
Micronuclear	-	0.6200	62.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.8883	88.83%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	+	0.6914	69.14%
Acute Oral Toxicity (c)	III	0.5638	56.38%
Estrogen receptor binding	+	0.8269	82.69%
Androgen receptor binding	+	0.6479	64.79%
Thyroid receptor binding	-	0.5405	54.05%
Glucocorticoid receptor binding	+	0.6507	65.07%
Aromatase binding	+	0.6460	64.60%
PPAR gamma	+	0.6743	67.43%
Honey bee toxicity	-	0.8142	81.42%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9144	91.44%

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	96.40%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.42%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.70%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.00%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.36%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.86%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.82%	100.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	81.48%	97.33%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.03%	93.04%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132560712
• LOTUS: LTS0023051
• wikiData: Q75059601