Alternariol 5-O-methyl ether-4'-O-sulfate

Details

• Internal ID: c730395c-3f33-49e8-970a-85e141f0fb86
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: (7-hydroxy-9-methoxy-1-methyl-6-oxobenzo[c]chromen-3-yl) hydrogen sulfate
• SMILES (Canonical): CC1=CC(=CC2=C1C3=C(C(=CC(=C3)OC)O)C(=O)O2)OS(=O)(=O)O
• SMILES (Isomeric): CC1=CC(=CC2=C1C3=C(C(=CC(=C3)OC)O)C(=O)O2)OS(=O)(=O)O
• InChI: InChI=1S/C15H12O8S/c1-7-3-9(23-24(18,19)20)6-12-13(7)10-4-8(21-2)5-11(16)14(10)15(17)22-12/h3-6,16H,1-2H3,(H,18,19,20)
• InChI Key: MHJGYDSKCRKBQS-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₂O₈S
• Molecular Weight: 352.30 g/mol
• Exact Mass: 352.02528851 g/mol
• Topological Polar Surface Area (TPSA): 128.00 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.15
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• Alternariol 5-O-methyl ether-4'-O-sulfate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8473	84.73%
Caco-2	+	0.6735	67.35%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.4553	45.53%
OATP2B1 inhibitior	-	0.7054	70.54%
OATP1B1 inhibitior	+	0.9418	94.18%
OATP1B3 inhibitior	+	0.9373	93.73%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.4624	46.24%
P-glycoprotein inhibitior	-	0.6661	66.61%
P-glycoprotein substrate	-	0.8463	84.63%
CYP3A4 substrate	+	0.5370	53.70%
CYP2C9 substrate	+	0.6281	62.81%
CYP2D6 substrate	-	0.8792	87.92%
CYP3A4 inhibition	-	0.8598	85.98%
CYP2C9 inhibition	-	0.8575	85.75%
CYP2C19 inhibition	-	0.8821	88.21%
CYP2D6 inhibition	-	0.8997	89.97%
CYP1A2 inhibition	-	0.5517	55.17%
CYP2C8 inhibition	-	0.7263	72.63%
CYP inhibitory promiscuity	-	0.8819	88.19%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	+	0.5642	56.42%
Carcinogenicity (trinary)	Non-required	0.6184	61.84%
Eye corrosion	-	0.8541	85.41%
Eye irritation	+	0.5518	55.18%
Skin irritation	-	0.7816	78.16%
Skin corrosion	-	0.8888	88.88%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6991	69.91%
Micronuclear	+	0.9100	91.00%
Hepatotoxicity	-	0.5037	50.37%
skin sensitisation	-	0.8654	86.54%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.6524	65.24%
Acute Oral Toxicity (c)	III	0.6467	64.67%
Estrogen receptor binding	+	0.7461	74.61%
Androgen receptor binding	+	0.7028	70.28%
Thyroid receptor binding	-	0.7012	70.12%
Glucocorticoid receptor binding	+	0.7921	79.21%
Aromatase binding	+	0.6366	63.66%
PPAR gamma	+	0.7866	78.66%
Honey bee toxicity	-	0.8382	83.82%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9747	97.47%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.37%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.56%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.51%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.27%	94.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.88%	99.15%
CHEMBL3401	O75469	Pregnane X receptor	93.05%	94.73%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	90.28%	93.65%
CHEMBL2581	P07339	Cathepsin D	89.43%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.36%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.23%	99.23%
CHEMBL1951	P21397	Monoamine oxidase A	86.07%	91.49%
CHEMBL2146302	O94925	Glutaminase kidney isoform, mitochondrial	85.39%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.96%	94.45%
CHEMBL4581	P52732	Kinesin-like protein 1	81.08%	93.18%

Plants that contains it

• Argyranthemum frutescens subsp. frutescens

Cross-Links

• PubChem: 24899918
• LOTUS: LTS0041214
• wikiData: Q104937784