Cytosporaquinone D

Details

• Internal ID: 85301a66-394c-4354-9c53-d012ca1f0ea7
• Taxonomy: Benzenoids > Phenol ethers
• IUPAC Name: 2,5-dihydroxy-3-(4-hydroxyphenyl)-6-[4-(3-methylbut-2-enoxy)phenyl]cyclohexa-2,5-diene-1,4-dione
• InChI: InChI=1S/C23H20O6/c1-13(2)11-12-29-17-9-5-15(6-10-17)19-22(27)20(25)18(21(26)23(19)28)14-3-7-16(24)8-4-14/h3-11,24-25,28H,12H2,1-2H3
• InChI Key: YYRUVXBPSHMMJH-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₀O₆
• Molecular Weight: 392.40 g/mol
• Exact Mass: 392.12598835 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 4.13
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9939	99.39%
Caco-2	-	0.7958	79.58%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.9217	92.17%
OATP2B1 inhibitior	-	0.5662	56.62%
OATP1B1 inhibitior	+	0.9196	91.96%
OATP1B3 inhibitior	+	0.8495	84.95%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9204	92.04%
P-glycoprotein inhibitior	-	0.4899	48.99%
P-glycoprotein substrate	-	0.9427	94.27%
CYP3A4 substrate	+	0.5201	52.01%
CYP2C9 substrate	-	0.7972	79.72%
CYP2D6 substrate	-	0.8511	85.11%
CYP3A4 inhibition	-	0.9165	91.65%
CYP2C9 inhibition	+	0.8532	85.32%
CYP2C19 inhibition	+	0.7336	73.36%
CYP2D6 inhibition	-	0.6762	67.62%
CYP1A2 inhibition	+	0.8156	81.56%
CYP2C8 inhibition	+	0.5236	52.36%
CYP inhibitory promiscuity	+	0.7549	75.49%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7761	77.61%
Carcinogenicity (trinary)	Non-required	0.7052	70.52%
Eye corrosion	-	0.9941	99.41%
Eye irritation	-	0.6879	68.79%
Skin irritation	-	0.8353	83.53%
Skin corrosion	-	0.9557	95.57%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4423	44.23%
Micronuclear	+	0.5074	50.74%
Hepatotoxicity	+	0.6053	60.53%
skin sensitisation	-	0.6079	60.79%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	+	0.7711	77.11%
Acute Oral Toxicity (c)	III	0.6564	65.64%
Estrogen receptor binding	+	0.9337	93.37%
Androgen receptor binding	+	0.8784	87.84%
Thyroid receptor binding	+	0.6546	65.46%
Glucocorticoid receptor binding	+	0.7661	76.61%
Aromatase binding	+	0.7466	74.66%
PPAR gamma	+	0.9003	90.03%
Honey bee toxicity	-	0.8632	86.32%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.30%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.87%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	90.18%	94.73%
CHEMBL1929	P47989	Xanthine dehydrogenase	90.13%	96.12%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	89.69%	83.57%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.59%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.22%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.79%	99.17%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	88.77%	93.10%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.35%	95.56%
CHEMBL242	Q92731	Estrogen receptor beta	86.32%	98.35%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.84%	94.45%
CHEMBL4208	P20618	Proteasome component C5	85.43%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.55%	96.09%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	83.55%	91.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.18%	99.15%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683364
• LOTUS: LTS0266947
• wikiData: Q105368878