Biatriosporin N

Details

• Internal ID: 0306c035-3b05-494e-8657-cdc6f3e2629b
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: 6,8-dihydroxy-3-(1-hydroxyethyl)benzo[f][2]benzofuran-4,9-dione
• InChI: InChI=1S/C14H10O6/c1-5(15)14-11-8(4-20-14)13(19)10-7(12(11)18)2-6(16)3-9(10)17/h2-5,15-17H,1H3
• InChI Key: GZYBNFGYELPREB-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₀O₆
• Molecular Weight: 274.22 g/mol
• Exact Mass: 274.04773803 g/mol
• Topological Polar Surface Area (TPSA): 108.00 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 1.52
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9766	97.66%
Caco-2	+	0.5099	50.99%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6942	69.42%
OATP2B1 inhibitior	-	0.6977	69.77%
OATP1B1 inhibitior	+	0.9289	92.89%
OATP1B3 inhibitior	+	0.9075	90.75%
MATE1 inhibitior	-	0.7000	70.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9095	90.95%
P-glycoprotein inhibitior	-	0.9032	90.32%
P-glycoprotein substrate	-	0.9625	96.25%
CYP3A4 substrate	-	0.5888	58.88%
CYP2C9 substrate	-	0.6310	63.10%
CYP2D6 substrate	-	0.8320	83.20%
CYP3A4 inhibition	-	0.7155	71.55%
CYP2C9 inhibition	+	0.8393	83.93%
CYP2C19 inhibition	-	0.5878	58.78%
CYP2D6 inhibition	-	0.8208	82.08%
CYP1A2 inhibition	+	0.9390	93.90%
CYP2C8 inhibition	-	0.8887	88.87%
CYP inhibitory promiscuity	+	0.6600	66.00%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9443	94.43%
Carcinogenicity (trinary)	Non-required	0.4842	48.42%
Eye corrosion	-	0.9837	98.37%
Eye irritation	+	0.6733	67.33%
Skin irritation	-	0.5171	51.71%
Skin corrosion	-	0.9080	90.80%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6887	68.87%
Micronuclear	+	0.8400	84.00%
Hepatotoxicity	+	0.6086	60.86%
skin sensitisation	-	0.7782	77.82%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.5420	54.20%
Acute Oral Toxicity (c)	III	0.6567	65.67%
Estrogen receptor binding	+	0.6911	69.11%
Androgen receptor binding	+	0.7117	71.17%
Thyroid receptor binding	-	0.5460	54.60%
Glucocorticoid receptor binding	+	0.8045	80.45%
Aromatase binding	+	0.5809	58.09%
PPAR gamma	+	0.7554	75.54%
Honey bee toxicity	-	0.8722	87.22%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9416	94.16%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.11%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.26%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.25%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.66%	95.56%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	92.76%	96.38%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.28%	99.15%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.52%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	89.39%	94.73%
CHEMBL1929	P47989	Xanthine dehydrogenase	86.73%	96.12%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.45%	90.71%
CHEMBL4208	P20618	Proteasome component C5	85.21%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.69%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.90%	85.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683415
• LOTUS: LTS0246213
• wikiData: Q105024718