Ophiohayatone C

Details

• Internal ID: c6422fa5-7a8c-49b9-a1c3-33828e25756e
• Taxonomy: Benzenoids > Anthracenes > Anthracenecarboxylic acids and derivatives > Anthracenecarboxylic acids
• IUPAC Name: 3-hydroxy-9,10-dioxoanthracene-2-carboxylic acid
• SMILES (Canonical): C1=CC=C2C(=C1)C(=O)C3=CC(=C(C=C3C2=O)O)C(=O)O
• SMILES (Isomeric): C1=CC=C2C(=C1)C(=O)C3=CC(=C(C=C3C2=O)O)C(=O)O
• InChI: InChI=1S/C15H8O5/c16-12-6-10-9(5-11(12)15(19)20)13(17)7-3-1-2-4-8(7)14(10)18/h1-6,16H,(H,19,20)
• InChI Key: BLCNBYUENJBFPA-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₈O₅
• Molecular Weight: 268.22 g/mol
• Exact Mass: 268.03717335 g/mol
• Topological Polar Surface Area (TPSA): 91.70 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 1.87
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• 3-hydroxy-9,10-dioxoanthracene-2-carboxylic acid
• RefChem:928239
• 84-33-3
• 3-Hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid
• orb1992473
• SCHEMBL9462530
• DTXSID201182637
• AAA08433
• AKOS040734255
• FS-7916
• 9,10-Dihydro-3-hydroxy-9,10-dioxo-2-anthracenecarboxylic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9660	96.60%
Caco-2	-	0.5893	58.93%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	+	0.7857	78.57%
Subcellular localzation	Mitochondria	0.7733	77.33%
OATP2B1 inhibitior	-	0.7019	70.19%
OATP1B1 inhibitior	+	0.9562	95.62%
OATP1B3 inhibitior	-	0.2176	21.76%
MATE1 inhibitior	-	0.5800	58.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.8231	82.31%
P-glycoprotein inhibitior	-	0.9614	96.14%
P-glycoprotein substrate	-	0.9857	98.57%
CYP3A4 substrate	-	0.7883	78.83%
CYP2C9 substrate	-	0.8352	83.52%
CYP2D6 substrate	-	0.8880	88.80%
CYP3A4 inhibition	-	0.8682	86.82%
CYP2C9 inhibition	+	0.5528	55.28%
CYP2C19 inhibition	-	0.9040	90.40%
CYP2D6 inhibition	-	0.9085	90.85%
CYP1A2 inhibition	-	0.8609	86.09%
CYP2C8 inhibition	-	0.9335	93.35%
CYP inhibitory promiscuity	-	0.8456	84.56%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8523	85.23%
Carcinogenicity (trinary)	Non-required	0.6481	64.81%
Eye corrosion	-	0.9955	99.55%
Eye irritation	+	0.9874	98.74%
Skin irritation	+	0.7429	74.29%
Skin corrosion	-	0.9644	96.44%
Ames mutagenesis	-	0.7108	71.08%
Human Ether-a-go-go-Related Gene inhibition	-	0.9443	94.43%
Micronuclear	+	0.8300	83.00%
Hepatotoxicity	+	0.7250	72.50%
skin sensitisation	-	0.6893	68.93%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	-	0.6667	66.67%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	+	0.5243	52.43%
Acute Oral Toxicity (c)	III	0.6044	60.44%
Estrogen receptor binding	+	0.8240	82.40%
Androgen receptor binding	+	0.6385	63.85%
Thyroid receptor binding	-	0.5843	58.43%
Glucocorticoid receptor binding	+	0.6370	63.70%
Aromatase binding	+	0.6126	61.26%
PPAR gamma	+	0.6947	69.47%
Honey bee toxicity	-	0.9151	91.51%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.8900	89.00%
Fish aquatic toxicity	+	0.9912	99.12%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.12%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.36%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.28%	91.11%
CHEMBL2535	P11166	Glucose transporter	88.10%	98.75%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.67%	99.15%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.63%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.96%	86.33%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	81.56%	94.42%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.04%	93.03%
CHEMBL3194	P02766	Transthyretin	80.81%	90.71%

Plants that contains it

• Ophiorrhiza hayatana

Cross-Links

• PubChem: 19792943
• LOTUS: LTS0170483
• wikiData: Q104937892