Oxytrofalcatin E

Details

• Internal ID: 2c77d868-177c-435b-9e3d-12edc07a080b
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Benzoylindoles
• IUPAC Name: (3-hydroxyindol-1-yl)-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methanone
• SMILES (Canonical): CC(=CCC1=C(C=CC(=C1)C(=O)N2C=C(C3=CC=CC=C32)O)O)C
• SMILES (Isomeric): CC(=CCC1=C(C=CC(=C1)C(=O)N2C=C(C3=CC=CC=C32)O)O)C
• InChI: InChI=1S/C20H19NO3/c1-13(2)7-8-14-11-15(9-10-18(14)22)20(24)21-12-19(23)16-5-3-4-6-17(16)21/h3-7,9-12,22-23H,8H2,1-2H3
• InChI Key: CNSGPWMIBHPHNU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₉NO₃
• Molecular Weight: 321.40 g/mol
• Exact Mass: 321.13649347 g/mol
• Topological Polar Surface Area (TPSA): 62.50 Ų
• XlogP: 4.80
• Atomic LogP (AlogP): 4.25
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9957	99.57%
Caco-2	+	0.6468	64.68%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7423	74.23%
OATP2B1 inhibitior	-	0.5737	57.37%
OATP1B1 inhibitior	+	0.9239	92.39%
OATP1B3 inhibitior	+	0.9312	93.12%
MATE1 inhibitior	-	0.8018	80.18%
OCT2 inhibitior	-	0.8383	83.83%
BSEP inhibitior	+	0.7362	73.62%
P-glycoprotein inhibitior	-	0.6020	60.20%
P-glycoprotein substrate	-	0.7353	73.53%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.5799	57.99%
CYP2D6 substrate	-	0.8553	85.53%
CYP3A4 inhibition	+	0.5239	52.39%
CYP2C9 inhibition	+	0.7234	72.34%
CYP2C19 inhibition	+	0.7254	72.54%
CYP2D6 inhibition	-	0.6761	67.61%
CYP1A2 inhibition	+	0.8722	87.22%
CYP2C8 inhibition	-	0.5828	58.28%
CYP inhibitory promiscuity	+	0.9499	94.99%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5293	52.93%
Eye corrosion	-	0.9909	99.09%
Eye irritation	-	0.5814	58.14%
Skin irritation	-	0.8221	82.21%
Skin corrosion	-	0.9401	94.01%
Ames mutagenesis	+	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6570	65.70%
Micronuclear	+	0.7300	73.00%
Hepatotoxicity	+	0.5304	53.04%
skin sensitisation	-	0.8476	84.76%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.5836	58.36%
Acute Oral Toxicity (c)	III	0.6067	60.67%
Estrogen receptor binding	+	0.9233	92.33%
Androgen receptor binding	+	0.5946	59.46%
Thyroid receptor binding	+	0.6456	64.56%
Glucocorticoid receptor binding	+	0.9411	94.11%
Aromatase binding	+	0.7957	79.57%
PPAR gamma	+	0.9017	90.17%
Honey bee toxicity	-	0.9375	93.75%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9750	97.50%

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	97.05%	91.11%
CHEMBL3192	Q9BY41	Histone deacetylase 8	96.60%	93.99%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.63%	95.56%
CHEMBL2581	P07339	Cathepsin D	92.77%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.55%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.70%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.54%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	88.03%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	86.52%	94.73%
CHEMBL4208	P20618	Proteasome component C5	85.56%	90.00%
CHEMBL2535	P11166	Glucose transporter	85.05%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.56%	99.17%

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: 46850206
• NPASS: NPC34981
• LOTUS: LTS0069897
• wikiData: Q104966325