Botryosphaerin A

Details

• Internal ID: b49a4933-1649-4c42-a4be-b48a6c7a3f6c
• Taxonomy: Phenylpropanoids and polyketides > Isocoumarins and derivatives
• IUPAC Name: 7,8-dihydroxy-3-[(2S)-2-hydroxypropyl]-6-methoxyisochromen-1-one
• InChI: InChI=1S/C13H14O6/c1-6(14)3-8-4-7-5-9(18-2)11(15)12(16)10(7)13(17)19-8/h4-6,14-16H,3H2,1-2H3/t6-/m0/s1
• InChI Key: UTVGKXNRFZBOGA-LURJTMIESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₄O₆
• Molecular Weight: 266.25 g/mol
• Exact Mass: 266.07903816 g/mol
• Topological Polar Surface Area (TPSA): 96.20 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 1.14
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8946	89.46%
Caco-2	+	0.6287	62.87%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6160	61.60%
OATP2B1 inhibitior	-	0.7199	71.99%
OATP1B1 inhibitior	+	0.8575	85.75%
OATP1B3 inhibitior	+	0.9101	91.01%
MATE1 inhibitior	-	0.6800	68.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8238	82.38%
P-glycoprotein inhibitior	-	0.8884	88.84%
P-glycoprotein substrate	-	0.7533	75.33%
CYP3A4 substrate	-	0.5363	53.63%
CYP2C9 substrate	+	0.6370	63.70%
CYP2D6 substrate	-	0.8383	83.83%
CYP3A4 inhibition	-	0.8976	89.76%
CYP2C9 inhibition	-	0.9618	96.18%
CYP2C19 inhibition	-	0.8964	89.64%
CYP2D6 inhibition	-	0.7944	79.44%
CYP1A2 inhibition	+	0.5173	51.73%
CYP2C8 inhibition	-	0.7513	75.13%
CYP inhibitory promiscuity	-	0.8924	89.24%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6428	64.28%
Eye corrosion	-	0.9830	98.30%
Eye irritation	-	0.5000	50.00%
Skin irritation	-	0.7635	76.35%
Skin corrosion	-	0.9574	95.74%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8343	83.43%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.8840	88.40%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.8551	85.51%
Acute Oral Toxicity (c)	III	0.5602	56.02%
Estrogen receptor binding	+	0.5993	59.93%
Androgen receptor binding	+	0.6481	64.81%
Thyroid receptor binding	-	0.5446	54.46%
Glucocorticoid receptor binding	+	0.7678	76.78%
Aromatase binding	+	0.6033	60.33%
PPAR gamma	+	0.6582	65.82%
Honey bee toxicity	-	0.8681	86.81%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.9036	90.36%

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	97.94%	85.14%
CHEMBL2581	P07339	Cathepsin D	96.34%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.19%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.32%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.52%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.13%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.68%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.41%	95.56%
CHEMBL1255126	O15151	Protein Mdm4	86.25%	90.20%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.25%	99.15%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.24%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	85.69%	94.73%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.37%	92.62%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.62%	95.50%
CHEMBL2535	P11166	Glucose transporter	82.62%	98.75%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.11%	89.34%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.09%	96.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585888
• LOTUS: LTS0090478
• wikiData: Q77494149