(7,8-Dihydroxy-2-oxochromen-6-yl) hydrogen sulfate

Details

• Internal ID: 2a02a33b-d17c-49a9-ad56-d1b0e00ab392
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Hydroxycoumarins > 7,8-dihydroxycoumarins
• IUPAC Name: (7,8-dihydroxy-2-oxochromen-6-yl) hydrogen sulfate
• SMILES (Canonical): C1=CC(=O)OC2=C(C(=C(C=C21)OS(=O)(=O)O)O)O
• SMILES (Isomeric): C1=CC(=O)OC2=C(C(=C(C=C21)OS(=O)(=O)O)O)O
• InChI: InChI=1S/C9H6O8S/c10-6-2-1-4-3-5(17-18(13,14)15)7(11)8(12)9(4)16-6/h1-3,11-12H,(H,13,14,15)
• InChI Key: QDEHAGXIUZDCFP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₆O₈S
• Molecular Weight: 274.21 g/mol
• Exact Mass: 273.97833832 g/mol
• Topological Polar Surface Area (TPSA): 139.00 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): 0.39
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6532	65.32%
Caco-2	-	0.8984	89.84%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.4688	46.88%
OATP2B1 inhibitior	-	0.7153	71.53%
OATP1B1 inhibitior	+	0.9270	92.70%
OATP1B3 inhibitior	+	0.9451	94.51%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9098	90.98%
P-glycoprotein inhibitior	-	0.9094	90.94%
P-glycoprotein substrate	-	0.9593	95.93%
CYP3A4 substrate	-	0.6232	62.32%
CYP2C9 substrate	-	0.8096	80.96%
CYP2D6 substrate	-	0.8611	86.11%
CYP3A4 inhibition	-	0.9614	96.14%
CYP2C9 inhibition	-	0.8363	83.63%
CYP2C19 inhibition	-	0.8613	86.13%
CYP2D6 inhibition	-	0.9100	91.00%
CYP1A2 inhibition	-	0.5665	56.65%
CYP2C8 inhibition	-	0.7457	74.57%
CYP inhibitory promiscuity	-	0.9450	94.50%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.5248	52.48%
Carcinogenicity (trinary)	Non-required	0.6548	65.48%
Eye corrosion	-	0.9095	90.95%
Eye irritation	+	0.8737	87.37%
Skin irritation	-	0.7629	76.29%
Skin corrosion	-	0.8446	84.46%
Ames mutagenesis	-	0.6370	63.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.8599	85.99%
Micronuclear	+	0.9200	92.00%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.8345	83.45%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.7985	79.85%
Acute Oral Toxicity (c)	III	0.6330	63.30%
Estrogen receptor binding	+	0.5742	57.42%
Androgen receptor binding	+	0.7616	76.16%
Thyroid receptor binding	-	0.7950	79.50%
Glucocorticoid receptor binding	+	0.6733	67.33%
Aromatase binding	+	0.5184	51.84%
PPAR gamma	+	0.5859	58.59%
Honey bee toxicity	-	0.8914	89.14%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9910	99.10%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.48%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.96%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.05%	91.11%
CHEMBL2581	P07339	Cathepsin D	87.49%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	86.12%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.35%	99.15%
CHEMBL3194	P02766	Transthyretin	84.68%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.28%	99.23%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	81.03%	83.57%

Plants that contains it

• Pelargonium sidoides

Cross-Links

• PubChem: 86088421
• LOTUS: LTS0131480
• wikiData: Q105218767