Cristazarin

Details

• Internal ID: f97e758d-d11b-40ce-805c-a9c04135ec8c
• Taxonomy: Benzenoids > Naphthalenes > Naphthoquinones
• IUPAC Name: 6-ethyl-5,7,8-trihydroxy-2-methoxynaphthalene-1,4-dione
• InChI: InChI=1S/C13H12O6/c1-3-5-10(15)8-6(14)4-7(19-2)12(17)9(8)13(18)11(5)16/h4,15-16,18H,3H2,1-2H3
• InChI Key: BSLXTUJWCJNYDF-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₂O₆
• Molecular Weight: 264.23 g/mol
• Exact Mass: 264.06338810 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 1.28
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

• RefChem:128484
• SCHEMBL29948051
• CHEBI:213688
• 3-ethyl-2,5,8-trihydroxy-7-methoxy-1,4-naphthoquinone
• 6-ETHYL-5,7,8-TRIHYDROXY-2-METHOXYNAPHTHALENE-1,4-DIONE

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9653	96.53%
Caco-2	-	0.5349	53.49%
Blood Brain Barrier	-	0.6101	61.01%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6627	66.27%
OATP2B1 inhibitior	-	0.8591	85.91%
OATP1B1 inhibitior	+	0.8592	85.92%
OATP1B3 inhibitior	+	0.9739	97.39%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.8588	85.88%
BSEP inhibitior	-	0.8175	81.75%
P-glycoprotein inhibitior	-	0.9241	92.41%
P-glycoprotein substrate	-	0.9373	93.73%
CYP3A4 substrate	-	0.5859	58.59%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8450	84.50%
CYP3A4 inhibition	-	0.7155	71.55%
CYP2C9 inhibition	-	0.5184	51.84%
CYP2C19 inhibition	-	0.6793	67.93%
CYP2D6 inhibition	-	0.7131	71.31%
CYP1A2 inhibition	+	0.7798	77.98%
CYP2C8 inhibition	-	0.7249	72.49%
CYP inhibitory promiscuity	+	0.6543	65.43%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9218	92.18%
Carcinogenicity (trinary)	Non-required	0.6241	62.41%
Eye corrosion	-	0.9841	98.41%
Eye irritation	+	0.8241	82.41%
Skin irritation	-	0.6640	66.40%
Skin corrosion	-	0.8839	88.39%
Ames mutagenesis	+	0.5946	59.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.6178	61.78%
Micronuclear	+	0.6859	68.59%
Hepatotoxicity	-	0.5755	57.55%
skin sensitisation	-	0.6787	67.87%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.5377	53.77%
Acute Oral Toxicity (c)	III	0.4443	44.43%
Estrogen receptor binding	+	0.7275	72.75%
Androgen receptor binding	+	0.6510	65.10%
Thyroid receptor binding	-	0.7926	79.26%
Glucocorticoid receptor binding	+	0.7150	71.50%
Aromatase binding	-	0.5313	53.13%
PPAR gamma	+	0.5635	56.35%
Honey bee toxicity	-	0.9276	92.76%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.9891	98.91%

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	94.01%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.29%	98.95%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	90.27%	92.68%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.06%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.08%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.63%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.56%	86.33%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.67%	89.34%
CHEMBL3192	Q9BY41	Histone deacetylase 8	82.17%	93.99%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.51%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 12009385
• LOTUS: LTS0268163
• wikiData: Q103816976