Oxytrofalcatin F

Details

• Internal ID: 0a3d4e0e-3d2f-4800-baaf-a4d96d723b41
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Benzoylindoles
• IUPAC Name: (3-hydroxyindol-1-yl)-(3-hydroxyphenyl)methanone
• SMILES (Canonical): C1=CC=C2C(=C1)C(=CN2C(=O)C3=CC(=CC=C3)O)O
• SMILES (Isomeric): C1=CC=C2C(=C1)C(=CN2C(=O)C3=CC(=CC=C3)O)O
• InChI: InChI=1S/C15H11NO3/c17-11-5-3-4-10(8-11)15(19)16-9-14(18)12-6-1-2-7-13(12)16/h1-9,17-18H
• InChI Key: PUIUHHJIPDJASS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₁NO₃
• Molecular Weight: 253.25 g/mol
• Exact Mass: 253.07389321 g/mol
• Topological Polar Surface Area (TPSA): 62.50 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.74
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9902	99.02%
Caco-2	+	0.6546	65.46%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6501	65.01%
OATP2B1 inhibitior	-	0.7282	72.82%
OATP1B1 inhibitior	+	0.9365	93.65%
OATP1B3 inhibitior	+	0.9336	93.36%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9383	93.83%
BSEP inhibitior	-	0.6682	66.82%
P-glycoprotein inhibitior	-	0.9149	91.49%
P-glycoprotein substrate	-	0.8651	86.51%
CYP3A4 substrate	-	0.5222	52.22%
CYP2C9 substrate	-	0.7996	79.96%
CYP2D6 substrate	-	0.8653	86.53%
CYP3A4 inhibition	-	0.8358	83.58%
CYP2C9 inhibition	-	0.7231	72.31%
CYP2C19 inhibition	-	0.6269	62.69%
CYP2D6 inhibition	-	0.8170	81.70%
CYP1A2 inhibition	+	0.7664	76.64%
CYP2C8 inhibition	-	0.5956	59.56%
CYP inhibitory promiscuity	-	0.5257	52.57%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9618	96.18%
Carcinogenicity (trinary)	Warning	0.4687	46.87%
Eye corrosion	-	0.9903	99.03%
Eye irritation	+	0.8548	85.48%
Skin irritation	-	0.7817	78.17%
Skin corrosion	-	0.9703	97.03%
Ames mutagenesis	+	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.9064	90.64%
Micronuclear	+	0.8200	82.00%
Hepatotoxicity	+	0.5328	53.28%
skin sensitisation	-	0.8954	89.54%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.5462	54.62%
Nephrotoxicity	-	0.6592	65.92%
Acute Oral Toxicity (c)	III	0.5857	58.57%
Estrogen receptor binding	+	0.8549	85.49%
Androgen receptor binding	-	0.5619	56.19%
Thyroid receptor binding	+	0.7015	70.15%
Glucocorticoid receptor binding	+	0.9432	94.32%
Aromatase binding	+	0.8116	81.16%
PPAR gamma	+	0.9334	93.34%
Honey bee toxicity	-	0.9445	94.45%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	-	0.4538	45.38%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.83%	95.56%
CHEMBL2535	P11166	Glucose transporter	93.83%	98.75%
CHEMBL3192	Q9BY41	Histone deacetylase 8	93.55%	93.99%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.31%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.23%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.48%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.46%	91.11%
CHEMBL2581	P07339	Cathepsin D	87.06%	98.95%
CHEMBL1899	P46098	Serotonin 3a (5-HT3a) receptor	85.28%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.56%	96.09%
CHEMBL4531	P17931	Galectin-3	81.57%	96.90%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.76%	94.62%

Plants that contains it

• Abies alba
• Abies pinsapo subsp. marocana
• Ampelocera edentula
• Angelica acutiloba
• Arnica mollis
• Brassica carinata
• Bryonia alba
• Carpha glomerata
• Croton gratissimus
• Cyanostegia angustifolia
• Dactylorhiza viridis
• Diplopterygium glaucum
• Eucalyptus resinifera
• Euphrasia nana
• Eurycoma harmandiana
• Ixeris japonica
• Lysimachia fordiana
• Orthosiphon aristatus
• Oxytropis falcata
• Pterolobium hexapetalum
• Ranunculus asiaticus
• Remirea maritima
• Sinapis alba
• Solanum lanceolatum
• Viburnum erubescens
• Wikstroemia indica
• Xanthorhiza simplicissima

Cross-Links

• PubChem: 46850207
• NPASS: NPC29391
• LOTUS: LTS0121728
• wikiData: Q105215121