Stealthin A

Details

• Internal ID: 93dc9ea9-7439-4a93-9c85-ef2b1f6f2987
• Taxonomy: Benzenoids > Fluorenes
• IUPAC Name: 2-(hydroxymethyl)-11-iminobenzo[b]fluorene-4,5,9,10-tetrol
• InChI: InChI=1S/C18H13NO5/c19-16-9-4-7(6-20)5-11(22)12(9)14-15(16)18(24)13-8(17(14)23)2-1-3-10(13)21/h1-5,19-24H,6H2
• InChI Key: QPQYWTNFRCHZOO-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₃NO₅
• Molecular Weight: 323.30 g/mol
• Exact Mass: 323.07937252 g/mol
• Topological Polar Surface Area (TPSA): 125.00 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.55
• H-Bond Acceptor: 6
• H-Bond Donor: 6
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9375	93.75%
Caco-2	-	0.8529	85.29%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.4604	46.04%
OATP2B1 inhibitior	-	0.5458	54.58%
OATP1B1 inhibitior	+	0.7986	79.86%
OATP1B3 inhibitior	+	0.9401	94.01%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.5000	50.00%
P-glycoprotein inhibitior	-	0.8171	81.71%
P-glycoprotein substrate	-	0.6653	66.53%
CYP3A4 substrate	+	0.5446	54.46%
CYP2C9 substrate	-	0.8027	80.27%
CYP2D6 substrate	-	0.7628	76.28%
CYP3A4 inhibition	+	0.5070	50.70%
CYP2C9 inhibition	-	0.7294	72.94%
CYP2C19 inhibition	-	0.6306	63.06%
CYP2D6 inhibition	-	0.6850	68.50%
CYP1A2 inhibition	+	0.8194	81.94%
CYP2C8 inhibition	+	0.5792	57.92%
CYP inhibitory promiscuity	+	0.6483	64.83%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.6135	61.35%
Eye corrosion	-	0.9908	99.08%
Eye irritation	+	0.8488	84.88%
Skin irritation	-	0.7124	71.24%
Skin corrosion	-	0.9411	94.11%
Ames mutagenesis	+	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5440	54.40%
Micronuclear	+	0.6600	66.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.7737	77.37%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.7880	78.80%
Acute Oral Toxicity (c)	III	0.6047	60.47%
Estrogen receptor binding	+	0.9100	91.00%
Androgen receptor binding	+	0.6746	67.46%
Thyroid receptor binding	+	0.7377	73.77%
Glucocorticoid receptor binding	+	0.8884	88.84%
Aromatase binding	+	0.8095	80.95%
PPAR gamma	+	0.9098	90.98%
Honey bee toxicity	-	0.8826	88.26%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.8525	85.25%

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	97.12%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.90%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	95.56%	91.49%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.67%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.21%	95.56%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	86.96%	95.17%
CHEMBL3401	O75469	Pregnane X receptor	86.88%	94.73%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.92%	95.89%
CHEMBL2535	P11166	Glucose transporter	82.44%	98.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.31%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.64%	89.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.04%	93.99%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 135517286
• LOTUS: LTS0063483
• wikiData: Q77566793