citreorosein-3-O-sulphate

Details

• Internal ID: 52cc47e9-177b-4d7f-bb32-8b27ee8c37c8
• Taxonomy: Benzenoids > Anthracenes > Anthraquinones
• IUPAC Name: [4,5-dihydroxy-7-(hydroxymethyl)-9,10-dioxoanthracen-2-yl] hydrogen sulfate
• InChI: InChI=1S/C15H10O9S/c16-5-6-1-8-12(10(17)2-6)15(20)13-9(14(8)19)3-7(4-11(13)18)24-25(21,22)23/h1-4,16-18H,5H2,(H,21,22,23)
• InChI Key: BBUVQHNNCYMHAL-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₀O₉S
• Molecular Weight: 366.30 g/mol
• Exact Mass: 366.00455307 g/mol
• Topological Polar Surface Area (TPSA): 167.00 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 0.55
• H-Bond Acceptor: 8
• H-Bond Donor: 4
• Rotatable Bonds: 3

Synonyms

• SCHEMBL23198969

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9068	90.68%
Caco-2	-	0.8476	84.76%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5999	59.99%
OATP2B1 inhibitior	-	0.5627	56.27%
OATP1B1 inhibitior	+	0.9085	90.85%
OATP1B3 inhibitior	+	0.9403	94.03%
MATE1 inhibitior	-	0.6800	68.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8071	80.71%
P-glycoprotein inhibitior	-	0.8442	84.42%
P-glycoprotein substrate	-	0.9531	95.31%
CYP3A4 substrate	-	0.5112	51.12%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8403	84.03%
CYP3A4 inhibition	-	0.9264	92.64%
CYP2C9 inhibition	-	0.7407	74.07%
CYP2C19 inhibition	-	0.8103	81.03%
CYP2D6 inhibition	-	0.8930	89.30%
CYP1A2 inhibition	-	0.5971	59.71%
CYP2C8 inhibition	-	0.7403	74.03%
CYP inhibitory promiscuity	-	0.7052	70.52%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	+	0.6023	60.23%
Carcinogenicity (trinary)	Non-required	0.6445	64.45%
Eye corrosion	-	0.8979	89.79%
Eye irritation	+	0.8315	83.15%
Skin irritation	-	0.7556	75.56%
Skin corrosion	-	0.8105	81.05%
Ames mutagenesis	+	0.7746	77.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.7983	79.83%
Micronuclear	+	0.7900	79.00%
Hepatotoxicity	+	0.5427	54.27%
skin sensitisation	-	0.8265	82.65%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	-	0.6111	61.11%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.7660	76.60%
Acute Oral Toxicity (c)	III	0.6620	66.20%
Estrogen receptor binding	+	0.7016	70.16%
Androgen receptor binding	+	0.6291	62.91%
Thyroid receptor binding	-	0.8483	84.83%
Glucocorticoid receptor binding	+	0.6512	65.12%
Aromatase binding	+	0.5671	56.71%
PPAR gamma	+	0.6012	60.12%
Honey bee toxicity	-	0.8252	82.52%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5650	56.50%
Fish aquatic toxicity	+	0.9899	98.99%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.72%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.31%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.08%	99.15%
CHEMBL226	P30542	Adenosine A1 receptor	88.58%	95.93%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.55%	94.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.51%	91.11%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	86.49%	86.92%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	85.46%	96.09%
CHEMBL4208	P20618	Proteasome component C5	85.11%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	84.68%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.52%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.85%	99.17%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.65%	96.21%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	81.31%	95.53%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587673
• LOTUS: LTS0183386
• wikiData: Q77571683