Agropyrenone

Details

• Internal ID: 420b1a65-8ef0-48ce-8091-f9aaec947006
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: (3S)-5,7-dihydroxy-3,4,6-trimethyl-3H-1-benzofuran-2-one
• SMILES (Canonical): CC1C2=C(C(=C(C(=C2OC1=O)O)C)O)C
• SMILES (Isomeric): C[C@H]1C2=C(C(=C(C(=C2OC1=O)O)C)O)C
• InChI: InChI=1S/C11H12O4/c1-4-7-5(2)11(14)15-10(7)9(13)6(3)8(4)12/h5,12-13H,1-3H3/t5-/m0/s1
• InChI Key: LOQOETKMDRBLAF-YFKPBYRVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₂O₄
• Molecular Weight: 208.21 g/mol
• Exact Mass: 208.07355886 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 1.74
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9596	95.96%
Caco-2	-	0.6701	67.01%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6146	61.46%
OATP2B1 inhibitior	-	0.8517	85.17%
OATP1B1 inhibitior	+	0.8725	87.25%
OATP1B3 inhibitior	+	0.8209	82.09%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9555	95.55%
P-glycoprotein inhibitior	-	0.9307	93.07%
P-glycoprotein substrate	-	0.9439	94.39%
CYP3A4 substrate	-	0.6276	62.76%
CYP2C9 substrate	+	0.8038	80.38%
CYP2D6 substrate	-	0.8120	81.20%
CYP3A4 inhibition	-	0.8051	80.51%
CYP2C9 inhibition	-	0.8418	84.18%
CYP2C19 inhibition	-	0.8447	84.47%
CYP2D6 inhibition	-	0.9508	95.08%
CYP1A2 inhibition	+	0.7827	78.27%
CYP2C8 inhibition	-	0.9644	96.44%
CYP inhibitory promiscuity	-	0.6021	60.21%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5462	54.62%
Eye corrosion	-	0.9446	94.46%
Eye irritation	+	0.8535	85.35%
Skin irritation	-	0.5454	54.54%
Skin corrosion	-	0.9375	93.75%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7989	79.89%
Micronuclear	+	0.8100	81.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.6815	68.15%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.7809	78.09%
Acute Oral Toxicity (c)	III	0.4624	46.24%
Estrogen receptor binding	+	0.6772	67.72%
Androgen receptor binding	+	0.5279	52.79%
Thyroid receptor binding	-	0.6898	68.98%
Glucocorticoid receptor binding	+	0.5553	55.53%
Aromatase binding	-	0.7254	72.54%
PPAR gamma	-	0.7113	71.13%
Honey bee toxicity	-	0.9390	93.90%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.9113	91.13%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.67%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.65%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.50%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.91%	94.00%
CHEMBL2581	P07339	Cathepsin D	80.72%	98.95%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	80.21%	94.42%

Plants that contains it

• Stevia porphyrea
• Stevia serrata
• Stevia triflora

Cross-Links

• PubChem: 139584616
• LOTUS: LTS0264389
• wikiData: Q105022418