Oxytrofalcatin A

Details

• Internal ID: 24efe7d0-47be-47a1-9b8e-4e93d680991d
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Benzoylindoles
• IUPAC Name: (3-hydroxyindol-1-yl)-phenylmethanone
• SMILES (Canonical): C1=CC=C(C=C1)C(=O)N2C=C(C3=CC=CC=C32)O
• SMILES (Isomeric): C1=CC=C(C=C1)C(=O)N2C=C(C3=CC=CC=C32)O
• InChI: InChI=1S/C15H11NO2/c17-14-10-16(13-9-5-4-8-12(13)14)15(18)11-6-2-1-3-7-11/h1-10,17H
• InChI Key: JDFIINWLCIARDQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₁NO₂
• Molecular Weight: 237.25 g/mol
• Exact Mass: 237.078978594 g/mol
• Topological Polar Surface Area (TPSA): 42.20 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 3.04
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9955	99.55%
Caco-2	+	0.9013	90.13%
Blood Brain Barrier	+	0.9067	90.67%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.5552	55.52%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9488	94.88%
OATP1B3 inhibitior	+	0.9428	94.28%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.8883	88.83%
BSEP inhibitior	-	0.6535	65.35%
P-glycoprotein inhibitior	-	0.9046	90.46%
P-glycoprotein substrate	-	0.9459	94.59%
CYP3A4 substrate	-	0.6225	62.25%
CYP2C9 substrate	-	0.7996	79.96%
CYP2D6 substrate	-	0.8653	86.53%
CYP3A4 inhibition	-	0.9137	91.37%
CYP2C9 inhibition	-	0.6928	69.28%
CYP2C19 inhibition	-	0.5445	54.45%
CYP2D6 inhibition	-	0.8596	85.96%
CYP1A2 inhibition	+	0.8545	85.45%
CYP2C8 inhibition	-	0.7655	76.55%
CYP inhibitory promiscuity	-	0.5847	58.47%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9518	95.18%
Carcinogenicity (trinary)	Warning	0.4617	46.17%
Eye corrosion	-	0.9876	98.76%
Eye irritation	+	0.9072	90.72%
Skin irritation	-	0.7500	75.00%
Skin corrosion	-	0.9663	96.63%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8922	89.22%
Micronuclear	+	0.8100	81.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.8703	87.03%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	+	0.5337	53.37%
Nephrotoxicity	-	0.6212	62.12%
Acute Oral Toxicity (c)	III	0.5982	59.82%
Estrogen receptor binding	+	0.8728	87.28%
Androgen receptor binding	-	0.7643	76.43%
Thyroid receptor binding	+	0.6911	69.11%
Glucocorticoid receptor binding	+	0.9159	91.59%
Aromatase binding	+	0.9180	91.80%
PPAR gamma	+	0.9259	92.59%
Honey bee toxicity	-	0.9735	97.35%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	-	0.5869	58.69%

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	95.68%	95.56%
CHEMBL3192	Q9BY41	Histone deacetylase 8	92.22%	93.99%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	89.76%	94.62%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.76%	99.23%
CHEMBL1899	P46098	Serotonin 3a (5-HT3a) receptor	86.19%	100.00%
CHEMBL2581	P07339	Cathepsin D	82.64%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.55%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.40%	89.00%
CHEMBL2535	P11166	Glucose transporter	81.21%	98.75%

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: 46850030
• NPASS: NPC130341
• LOTUS: LTS0024669
• wikiData: Q105125423