Munjistin

Details

• Internal ID: 511a4683-df97-4065-9f5c-73c88389ef88
• Taxonomy: Benzenoids > Anthracenes > Anthracenecarboxylic acids and derivatives > Anthracenecarboxylic acids
• IUPAC Name: 1,3-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid
• SMILES (Canonical): C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)C(=O)O)O
• SMILES (Isomeric): C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)C(=O)O)O
• InChI: InChI=1S/C15H8O6/c16-9-5-8-10(14(19)11(9)15(20)21)13(18)7-4-2-1-3-6(7)12(8)17/h1-5,16,19H,(H,20,21)
• InChI Key: PLDISGVCDWLKQC-UHFFFAOYSA-N
• Popularity: 11 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₈O₆
• Molecular Weight: 284.22 g/mol
• Exact Mass: 284.03208797 g/mol
• Topological Polar Surface Area (TPSA): 112.00 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 1.57
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

• 478-06-8
• CCRIS 6444
• 1,3-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid
• 1,3-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid
• SCHEMBL6548219
• DTXSID50197277
• LS-188134
• 1,3-dihydroxyanthraquinone-2-carboxylic acid
• A21426

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9660	96.60%
Caco-2	-	0.5444	54.44%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.7733	77.33%
OATP2B1 inhibitior	-	0.6856	68.56%
OATP1B1 inhibitior	+	0.9348	93.48%
OATP1B3 inhibitior	-	0.2176	21.76%
MATE1 inhibitior	-	0.5800	58.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.8960	89.60%
P-glycoprotein inhibitior	-	0.9675	96.75%
P-glycoprotein substrate	-	0.9687	96.87%
CYP3A4 substrate	-	0.6537	65.37%
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	-	0.7353	73.53%
CYP inhibitory promiscuity	-	0.8456	84.56%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8523	85.23%
Carcinogenicity (trinary)	Non-required	0.6481	64.81%
Eye corrosion	-	0.9955	99.55%
Eye irritation	+	0.9452	94.52%
Skin irritation	+	0.7429	74.29%
Skin corrosion	-	0.9644	96.44%
Ames mutagenesis	-	0.7214	72.14%
Human Ether-a-go-go-Related Gene inhibition	-	0.8977	89.77%
Micronuclear	+	0.8300	83.00%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	-	0.6893	68.93%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	-	0.6667	66.67%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	+	0.5497	54.97%
Acute Oral Toxicity (c)	III	0.6044	60.44%
Estrogen receptor binding	+	0.6756	67.56%
Androgen receptor binding	+	0.6078	60.78%
Thyroid receptor binding	-	0.6334	63.34%
Glucocorticoid receptor binding	+	0.6520	65.20%
Aromatase binding	-	0.5108	51.08%
PPAR gamma	+	0.7878	78.78%
Honey bee toxicity	-	0.9378	93.78%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.6500	65.00%
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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.46%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.18%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.37%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	93.45%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.82%	89.00%
CHEMBL3194	P02766	Transthyretin	87.17%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.68%	99.23%
CHEMBL2535	P11166	Glucose transporter	84.87%	98.75%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.56%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.96%	86.33%
CHEMBL1255126	O15151	Protein Mdm4	81.22%	90.20%
CHEMBL4208	P20618	Proteasome component C5	80.09%	90.00%

Plants that contains it

• Rubia argyi
• Rubia cordifolia
• Rubia tinctorum
• Rubia yunnanensis
• Tectona grandis

Cross-Links

• PubChem: 160476
• NPASS: NPC142891
• LOTUS: LTS0150278
• wikiData: Q83070194