Stealthin B

Details

• Internal ID: 22727109-67b1-4342-b01f-8b0addc78329
• Taxonomy: Benzenoids > Fluorenes
• IUPAC Name: 4,5,9,10-tetrahydroxy-11-iminobenzo[b]fluorene-2-carbaldehyde
• InChI: InChI=1S/C18H11NO5/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/h1-6,19,21-24H
• InChI Key: DOQMQJQSESKCPL-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₁NO₅
• Molecular Weight: 321.30 g/mol
• Exact Mass: 321.06372245 g/mol
• Topological Polar Surface Area (TPSA): 122.00 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 2.87
• H-Bond Acceptor: 6
• H-Bond Donor: 5
• Rotatable Bonds: 1

Synonyms

• RefChem:185391
• CHEBI:221475
• 4,5,9,10-tetrahydroxy-11-iminobenzo[b]luorene-2-carbaldehyde

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9859	98.59%
Caco-2	-	0.7947	79.47%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6019	60.19%
OATP2B1 inhibitior	-	0.6803	68.03%
OATP1B1 inhibitior	+	0.8143	81.43%
OATP1B3 inhibitior	+	0.9325	93.25%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.5564	55.64%
P-glycoprotein inhibitior	-	0.8764	87.64%
P-glycoprotein substrate	-	0.7267	72.67%
CYP3A4 substrate	+	0.5459	54.59%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7865	78.65%
CYP3A4 inhibition	+	0.6197	61.97%
CYP2C9 inhibition	-	0.7420	74.20%
CYP2C19 inhibition	-	0.5921	59.21%
CYP2D6 inhibition	-	0.7524	75.24%
CYP1A2 inhibition	+	0.9013	90.13%
CYP2C8 inhibition	+	0.5213	52.13%
CYP inhibitory promiscuity	+	0.5000	50.00%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7800	78.00%
Carcinogenicity (trinary)	Non-required	0.5358	53.58%
Eye corrosion	-	0.9925	99.25%
Eye irritation	+	0.8817	88.17%
Skin irritation	-	0.5947	59.47%
Skin corrosion	-	0.9718	97.18%
Ames mutagenesis	+	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7003	70.03%
Micronuclear	+	0.8000	80.00%
Hepatotoxicity	+	0.7782	77.82%
skin sensitisation	-	0.7163	71.63%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	-	0.6333	63.33%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.6162	61.62%
Acute Oral Toxicity (c)	III	0.6215	62.15%
Estrogen receptor binding	+	0.8711	87.11%
Androgen receptor binding	+	0.6480	64.80%
Thyroid receptor binding	+	0.6192	61.92%
Glucocorticoid receptor binding	+	0.7481	74.81%
Aromatase binding	+	0.5876	58.76%
PPAR gamma	+	0.8390	83.90%
Honey bee toxicity	-	0.8705	87.05%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9362	93.62%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	99.77%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.08%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.72%	95.56%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	97.54%	98.11%
CHEMBL2581	P07339	Cathepsin D	93.62%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.16%	99.15%
CHEMBL3401	O75469	Pregnane X receptor	89.28%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.16%	89.00%
CHEMBL3194	P02766	Transthyretin	87.42%	90.71%
CHEMBL1929	P47989	Xanthine dehydrogenase	85.63%	96.12%
CHEMBL2535	P11166	Glucose transporter	85.58%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.18%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.69%	99.23%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.50%	95.50%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	80.44%	83.10%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 135511923
• LOTUS: LTS0008855
• wikiData: Q77505654