Volucrisporin

Details

• Internal ID: 1e794aa5-95fe-4d42-b3db-b467dfec30d7
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzoquinones > P-benzoquinones
• IUPAC Name: 2,5-bis(3-hydroxyphenyl)cyclohexa-2,5-diene-1,4-dione
• InChI: InChI=1S/C18H12O4/c19-13-5-1-3-11(7-13)15-9-18(22)16(10-17(15)21)12-4-2-6-14(20)8-12/h1-10,19-20H
• InChI Key: JFZZRCHXWNAPQG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₂O₄
• Molecular Weight: 292.30 g/mol
• Exact Mass: 292.07355886 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.72
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9921	99.21%
Caco-2	+	0.6920	69.20%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.9113	91.13%
OATP2B1 inhibitior	-	0.7110	71.10%
OATP1B1 inhibitior	+	0.9591	95.91%
OATP1B3 inhibitior	-	0.2553	25.53%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	+	0.5829	58.29%
P-glycoprotein inhibitior	-	0.9347	93.47%
P-glycoprotein substrate	-	0.9144	91.44%
CYP3A4 substrate	-	0.6237	62.37%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8013	80.13%
CYP3A4 inhibition	-	0.7873	78.73%
CYP2C9 inhibition	+	0.7159	71.59%
CYP2C19 inhibition	+	0.6661	66.61%
CYP2D6 inhibition	-	0.8615	86.15%
CYP1A2 inhibition	+	0.6617	66.17%
CYP2C8 inhibition	-	0.8620	86.20%
CYP inhibitory promiscuity	+	0.7482	74.82%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.5962	59.62%
Carcinogenicity (trinary)	Non-required	0.5017	50.17%
Eye corrosion	-	0.9937	99.37%
Eye irritation	+	0.9488	94.88%
Skin irritation	-	0.6241	62.41%
Skin corrosion	-	0.9723	97.23%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8328	83.28%
Micronuclear	+	0.7500	75.00%
Hepatotoxicity	+	0.7608	76.08%
skin sensitisation	+	0.5115	51.15%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	-	0.6485	64.85%
Acute Oral Toxicity (c)	III	0.5906	59.06%
Estrogen receptor binding	+	0.9239	92.39%
Androgen receptor binding	+	0.8695	86.95%
Thyroid receptor binding	+	0.5489	54.89%
Glucocorticoid receptor binding	+	0.8703	87.03%
Aromatase binding	+	0.7496	74.96%
PPAR gamma	+	0.8321	83.21%
Honey bee toxicity	-	0.9483	94.83%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9970	99.70%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.67%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.10%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.25%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.34%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.66%	89.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.98%	99.15%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 12444923
• LOTUS: LTS0245164
• wikiData: Q105127152