[(2R)-1-(4,5,7-trihydroxy-9,10-dioxoanthracen-2-yl)propan-2-yl] sulfate

Details

• Internal ID: 9d01d03f-bb8c-4743-a4e0-8aea209105b5
• Taxonomy: Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones
• IUPAC Name: [(2R)-1-(4,5,7-trihydroxy-9,10-dioxoanthracen-2-yl)propan-2-yl] sulfate
• InChI: InChI=1S/C17H14O9S/c1-7(26-27(23,24)25)2-8-3-10-14(12(19)4-8)17(22)15-11(16(10)21)5-9(18)6-13(15)20/h3-7,18-20H,2H2,1H3,(H,23,24,25)/p-1/t7-/m1/s1
• InChI Key: IUIHVMPMIYIDLY-SSDOTTSWSA-M
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₃O₉S-
• Molecular Weight: 393.30 g/mol
• Exact Mass: 393.02802816 g/mol
• Topological Polar Surface Area (TPSA): 170.00 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 0.99
• H-Bond Acceptor: 9
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8268	82.68%
Caco-2	-	0.7535	75.35%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.4713	47.13%
OATP2B1 inhibitior	-	0.5713	57.13%
OATP1B1 inhibitior	+	0.8938	89.38%
OATP1B3 inhibitior	+	0.9390	93.90%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9165	91.65%
P-glycoprotein inhibitior	-	0.8444	84.44%
P-glycoprotein substrate	-	0.8657	86.57%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8338	83.38%
CYP3A4 inhibition	-	0.8111	81.11%
CYP2C9 inhibition	-	0.7405	74.05%
CYP2C19 inhibition	-	0.7887	78.87%
CYP2D6 inhibition	-	0.8665	86.65%
CYP1A2 inhibition	-	0.5969	59.69%
CYP2C8 inhibition	-	0.7890	78.90%
CYP inhibitory promiscuity	-	0.7675	76.75%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	+	0.6133	61.33%
Carcinogenicity (trinary)	Non-required	0.6023	60.23%
Eye corrosion	-	0.9317	93.17%
Eye irritation	-	0.5951	59.51%
Skin irritation	-	0.7684	76.84%
Skin corrosion	-	0.8324	83.24%
Ames mutagenesis	+	0.6646	66.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.8155	81.55%
Micronuclear	+	0.7600	76.00%
Hepatotoxicity	+	0.6564	65.64%
skin sensitisation	-	0.8520	85.20%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.5447	54.47%
Acute Oral Toxicity (c)	III	0.6904	69.04%
Estrogen receptor binding	+	0.6933	69.33%
Androgen receptor binding	+	0.6917	69.17%
Thyroid receptor binding	-	0.7818	78.18%
Glucocorticoid receptor binding	+	0.7423	74.23%
Aromatase binding	+	0.5190	51.90%
PPAR gamma	+	0.5822	58.22%
Honey bee toxicity	-	0.8276	82.76%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5150	51.50%
Fish aquatic toxicity	+	0.9943	99.43%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.26%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.96%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	94.36%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.81%	95.56%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	92.54%	96.38%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	92.49%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.27%	99.15%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.77%	89.00%
CHEMBL226	P30542	Adenosine A1 receptor	87.35%	95.93%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.64%	99.17%
CHEMBL1929	P47989	Xanthine dehydrogenase	85.05%	96.12%
CHEMBL4208	P20618	Proteasome component C5	84.83%	90.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.93%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	82.04%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.00%	99.23%
CHEMBL4072	P07858	Cathepsin B	81.82%	93.67%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.14%	95.89%

Plants that contains it

• Fraxinus ornus

Cross-Links

• PubChem: 76764019
• NPASS: NPC183649