Cytosporone O

Details

• Internal ID: 804f137d-ff4e-45a7-a478-db4b380f0338
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans
• IUPAC Name: 6,8-dihydroxy-1-(5-hydroxyheptyl)-1,4-dihydroisochromen-3-one
• InChI: InChI=1S/C16H22O5/c1-2-11(17)5-3-4-6-14-16-10(8-15(20)21-14)7-12(18)9-13(16)19/h7,9,11,14,17-19H,2-6,8H2,1H3
• InChI Key: FGSIJRAQWLXFRU-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₂O₅
• Molecular Weight: 294.34 g/mol
• Exact Mass: 294.14672380 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.57
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 6

Synonyms

• CHEBI:209644
• 6,8-dihydroxy-1-(5-hydroxyheptyl)-1,4-dihydroisochromen-3-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9632	96.32%
Caco-2	+	0.6501	65.01%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.8571	85.71%
Subcellular localzation	Mitochondria	0.6535	65.35%
OATP2B1 inhibitior	-	0.8580	85.80%
OATP1B1 inhibitior	+	0.8930	89.30%
OATP1B3 inhibitior	+	0.9139	91.39%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8882	88.82%
P-glycoprotein inhibitior	-	0.9532	95.32%
P-glycoprotein substrate	-	0.6213	62.13%
CYP3A4 substrate	+	0.5576	55.76%
CYP2C9 substrate	-	0.7891	78.91%
CYP2D6 substrate	-	0.7474	74.74%
CYP3A4 inhibition	+	0.5767	57.67%
CYP2C9 inhibition	-	0.8920	89.20%
CYP2C19 inhibition	-	0.6185	61.85%
CYP2D6 inhibition	-	0.8610	86.10%
CYP1A2 inhibition	-	0.5382	53.82%
CYP2C8 inhibition	-	0.6166	61.66%
CYP inhibitory promiscuity	-	0.7969	79.69%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.7163	71.63%
Eye corrosion	-	0.9896	98.96%
Eye irritation	-	0.5462	54.62%
Skin irritation	-	0.6643	66.43%
Skin corrosion	-	0.9057	90.57%
Ames mutagenesis	-	0.6654	66.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.6960	69.60%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	+	0.5659	56.59%
skin sensitisation	-	0.8025	80.25%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.8733	87.33%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.7161	71.61%
Acute Oral Toxicity (c)	III	0.5666	56.66%
Estrogen receptor binding	+	0.7712	77.12%
Androgen receptor binding	+	0.5901	59.01%
Thyroid receptor binding	-	0.5121	51.21%
Glucocorticoid receptor binding	+	0.6702	67.02%
Aromatase binding	-	0.5942	59.42%
PPAR gamma	+	0.7639	76.39%
Honey bee toxicity	-	0.9187	91.87%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9507	95.07%

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	97.32%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.57%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.62%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.45%	97.25%
CHEMBL1929	P47989	Xanthine dehydrogenase	94.81%	96.12%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	92.44%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.19%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.10%	95.56%
CHEMBL4581	P52732	Kinesin-like protein 1	88.92%	93.18%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.16%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	88.16%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.26%	86.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.08%	95.89%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.14%	93.99%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.06%	89.62%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	80.51%	96.38%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.48%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.33%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101494445
• LOTUS: LTS0242638
• wikiData: Q77491120