Biatriosporin C

Details

• Internal ID: aa73a222-26b1-4467-9152-eb2992775bad
• Taxonomy: Benzenoids > Tetralins
• IUPAC Name: (3R,4R)-4,8-dihydroxy-3-[(2S)-2-hydroxypropyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
• InChI: InChI=1S/C14H18O5/c1-7(15)3-8-4-11(16)13-10(14(8)18)5-9(19-2)6-12(13)17/h5-8,14-15,17-18H,3-4H2,1-2H3/t7-,8+,14+/m0/s1
• InChI Key: OOZOTUROZFEBFQ-PSQXESDUSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈O₅
• Molecular Weight: 266.29 g/mol
• Exact Mass: 266.11542367 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 1.41
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

• CHEMBL3978283

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9925	99.25%
Caco-2	-	0.5651	56.51%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8000	80.00%
OATP2B1 inhibitior	-	0.8554	85.54%
OATP1B1 inhibitior	+	0.9202	92.02%
OATP1B3 inhibitior	+	0.9457	94.57%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9439	94.39%
P-glycoprotein inhibitior	-	0.9348	93.48%
P-glycoprotein substrate	-	0.8163	81.63%
CYP3A4 substrate	+	0.5147	51.47%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7707	77.07%
CYP3A4 inhibition	-	0.6933	69.33%
CYP2C9 inhibition	-	0.7602	76.02%
CYP2C19 inhibition	-	0.5932	59.32%
CYP2D6 inhibition	-	0.7726	77.26%
CYP1A2 inhibition	+	0.8731	87.31%
CYP2C8 inhibition	-	0.8498	84.98%
CYP inhibitory promiscuity	-	0.5755	57.55%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8124	81.24%
Carcinogenicity (trinary)	Non-required	0.5899	58.99%
Eye corrosion	-	0.9848	98.48%
Eye irritation	-	0.9055	90.55%
Skin irritation	-	0.7059	70.59%
Skin corrosion	-	0.9413	94.13%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7983	79.83%
Micronuclear	-	0.5341	53.41%
Hepatotoxicity	-	0.5415	54.15%
skin sensitisation	-	0.8015	80.15%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	+	0.4494	44.94%
Acute Oral Toxicity (c)	III	0.4994	49.94%
Estrogen receptor binding	-	0.5066	50.66%
Androgen receptor binding	+	0.6804	68.04%
Thyroid receptor binding	+	0.6440	64.40%
Glucocorticoid receptor binding	+	0.8350	83.50%
Aromatase binding	-	0.6482	64.82%
PPAR gamma	+	0.5714	57.14%
Honey bee toxicity	-	0.7970	79.70%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.9421	94.21%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.79%	85.14%
CHEMBL2581	P07339	Cathepsin D	98.31%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.83%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.46%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	95.51%	99.15%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.79%	94.45%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	93.15%	92.68%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.78%	95.56%
CHEMBL4208	P20618	Proteasome component C5	90.46%	90.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.73%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.67%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.75%	90.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.06%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.54%	95.89%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.78%	91.07%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.09%	92.62%
CHEMBL2535	P11166	Glucose transporter	84.97%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.61%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132523660
• LOTUS: LTS0001909
• wikiData: Q105195883