2-(1,2,3,4,6,7,8-heptahydroxy-10-oxo-9H-anthracen-9-yl)acetic acid

Details

• Internal ID: d94f52b5-158b-46bc-a988-4fcac0e79e52
• Taxonomy: Benzenoids > Anthracenes
• IUPAC Name: 2-(1,2,3,4,6,7,8-heptahydroxy-10-oxo-9H-anthracen-9-yl)acetic acid
• InChI: InChI=1S/C16H12O10/c17-5-1-4-7(12(22)11(5)21)3(2-6(18)19)8-9(10(4)20)14(24)16(26)15(25)13(8)23/h1,3,17,21-26H,2H2,(H,18,19)
• InChI Key: NHBQIPMDOPZAKE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₂O₁₀
• Molecular Weight: 364.26 g/mol
• Exact Mass: 364.04304658 g/mol
• Topological Polar Surface Area (TPSA): 196.00 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 0.78
• H-Bond Acceptor: 9
• H-Bond Donor: 8
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7967	79.67%
Caco-2	-	0.9174	91.74%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Mitochondria	0.5332	53.32%
OATP2B1 inhibitior	-	0.6915	69.15%
OATP1B1 inhibitior	+	0.8112	81.12%
OATP1B3 inhibitior	+	0.9485	94.85%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9130	91.30%
P-glycoprotein inhibitior	-	0.9735	97.35%
P-glycoprotein substrate	-	0.8601	86.01%
CYP3A4 substrate	-	0.6157	61.57%
CYP2C9 substrate	-	0.6250	62.50%
CYP2D6 substrate	-	0.8665	86.65%
CYP3A4 inhibition	-	0.7907	79.07%
CYP2C9 inhibition	-	0.9084	90.84%
CYP2C19 inhibition	-	0.9798	97.98%
CYP2D6 inhibition	-	0.8892	88.92%
CYP1A2 inhibition	-	0.9082	90.82%
CYP2C8 inhibition	-	0.7978	79.78%
CYP inhibitory promiscuity	-	0.9422	94.22%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9032	90.32%
Carcinogenicity (trinary)	Non-required	0.6143	61.43%
Eye corrosion	-	0.9954	99.54%
Eye irritation	+	0.9611	96.11%
Skin irritation	+	0.4905	49.05%
Skin corrosion	-	0.9220	92.20%
Ames mutagenesis	-	0.5508	55.08%
Human Ether-a-go-go-Related Gene inhibition	-	0.7187	71.87%
Micronuclear	+	0.7218	72.18%
Hepatotoxicity	+	0.5338	53.38%
skin sensitisation	-	0.6536	65.36%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.8676	86.76%
Acute Oral Toxicity (c)	III	0.5468	54.68%
Estrogen receptor binding	-	0.5797	57.97%
Androgen receptor binding	+	0.7206	72.06%
Thyroid receptor binding	-	0.7353	73.53%
Glucocorticoid receptor binding	+	0.6527	65.27%
Aromatase binding	-	0.9229	92.29%
PPAR gamma	+	0.5668	56.68%
Honey bee toxicity	-	0.9479	94.79%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.9699	96.99%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.90%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.20%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.75%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.27%	99.15%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.55%	89.00%
CHEMBL3194	P02766	Transthyretin	83.46%	90.71%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.23%	90.71%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.29%	93.03%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.80%	99.17%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	80.22%	96.38%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.18%	96.09%

Plants that contains it

• Rubus ulmifolius

Cross-Links

• PubChem: 5321009
• LOTUS: LTS0071640
• wikiData: Q105179295