Saintopin

Details

• Internal ID: d915e1f3-25a2-475b-8b65-186c16debd09
• Taxonomy: Benzenoids > Naphthacenes > Tetracenequinones
• IUPAC Name: 1,3,8,10,11-pentahydroxytetracene-5,12-dione
• InChI: InChI=1S/C18H10O7/c19-7-1-6-2-9-15(17(24)13(6)11(21)4-7)18(25)14-10(16(9)23)3-8(20)5-12(14)22/h1-5,19-22,24H
• InChI Key: CGFVUVWMYIHGHS-UHFFFAOYSA-N
• Popularity: 8 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₀O₇
• Molecular Weight: 338.30 g/mol
• Exact Mass: 338.04265265 g/mol
• Topological Polar Surface Area (TPSA): 135.00 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.14
• H-Bond Acceptor: 7
• H-Bond Donor: 5
• Rotatable Bonds: 0

Synonyms

• 131190-63-1
• 1,3,8,10,11-pentahydroxytetracene-5,12-dione
• CHEBI:91276
• DTXSID10156941
• 1,3,8,10,11-pentahydroxy-5,12-naphthacenedione
• 5,12-Naphthacenedione, 1,3,8,10,11-pentahydroxy-
• Q27163182

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9804	98.04%
Caco-2	-	0.5752	57.52%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7686	76.86%
OATP2B1 inhibitior	-	0.6534	65.34%
OATP1B1 inhibitior	+	0.9062	90.62%
OATP1B3 inhibitior	+	0.9029	90.29%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9039	90.39%
P-glycoprotein inhibitior	-	0.9385	93.85%
P-glycoprotein substrate	-	0.9467	94.67%
CYP3A4 substrate	-	0.5563	55.63%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8145	81.45%
CYP3A4 inhibition	-	0.5609	56.09%
CYP2C9 inhibition	+	0.7909	79.09%
CYP2C19 inhibition	+	0.5138	51.38%
CYP2D6 inhibition	-	0.6834	68.34%
CYP1A2 inhibition	+	0.8742	87.42%
CYP2C8 inhibition	-	0.7078	70.78%
CYP inhibitory promiscuity	-	0.6363	63.63%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8096	80.96%
Carcinogenicity (trinary)	Non-required	0.5839	58.39%
Eye corrosion	-	0.9923	99.23%
Eye irritation	+	0.9650	96.50%
Skin irritation	+	0.7224	72.24%
Skin corrosion	-	0.9604	96.04%
Ames mutagenesis	+	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8756	87.56%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	+	0.6478	64.78%
skin sensitisation	-	0.7151	71.51%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	-	0.7222	72.22%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.6912	69.12%
Acute Oral Toxicity (c)	III	0.6800	68.00%
Estrogen receptor binding	+	0.7970	79.70%
Androgen receptor binding	+	0.5722	57.22%
Thyroid receptor binding	-	0.6245	62.45%
Glucocorticoid receptor binding	+	0.8046	80.46%
Aromatase binding	+	0.5267	52.67%
PPAR gamma	+	0.7417	74.17%
Honey bee toxicity	-	0.8842	88.42%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9730	97.30%

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	96.08%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	96.08%	91.49%
CHEMBL1929	P47989	Xanthine dehydrogenase	95.10%	96.12%
CHEMBL2581	P07339	Cathepsin D	94.16%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.92%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.81%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.85%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.51%	99.15%
CHEMBL4208	P20618	Proteasome component C5	85.54%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.84%	94.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	83.36%	96.38%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	83.24%	96.67%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.00%	90.71%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	81.50%	92.68%
CHEMBL2708	Q16584	Mitogen-activated protein kinase kinase kinase 11	81.27%	81.14%
CHEMBL1937	Q92769	Histone deacetylase 2	80.45%	94.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 131350
• LOTUS: LTS0271538
• wikiData: Q27163182