CID 137796327

Details

• Internal ID: 22b4c5a4-e8c3-4d95-b54f-4ab84a9c9967
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives
• IUPAC Name: 6-ethyl-6'-hydroxy-1'-methoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undec-5-ene-2,3'-indole]-2'-one
• InChI: InChI=1S/C19H22N2O4/c1-3-14-11-7-17-19(8-15(20-14)12(11)9-25-17)13-5-4-10(22)6-16(13)21(24-2)18(19)23/h4-6,11-12,15,17,22H,3,7-9H2,1-2H3
• InChI Key: ZXUAITOHPKQHGN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₂N₂O₄
• Molecular Weight: 342.40 g/mol
• Exact Mass: 342.15795719 g/mol
• Topological Polar Surface Area (TPSA): 71.40 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 2.20
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• 1195760-68-9
• CID 102004554
• B0005-458330
• 6-Ethyl-6'-hydroxy-1'-methoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undec-5-ene-2,3'-indole]-2'-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9648	96.48%
Caco-2	+	0.6924	69.24%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.5646	56.46%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8533	85.33%
OATP1B3 inhibitior	+	0.9385	93.85%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.7879	78.79%
P-glycoprotein inhibitior	-	0.7136	71.36%
P-glycoprotein substrate	+	0.5714	57.14%
CYP3A4 substrate	+	0.6787	67.87%
CYP2C9 substrate	-	0.5873	58.73%
CYP2D6 substrate	-	0.7999	79.99%
CYP3A4 inhibition	-	0.7249	72.49%
CYP2C9 inhibition	-	0.5786	57.86%
CYP2C19 inhibition	-	0.5182	51.82%
CYP2D6 inhibition	-	0.8737	87.37%
CYP1A2 inhibition	-	0.6935	69.35%
CYP2C8 inhibition	+	0.6557	65.57%
CYP inhibitory promiscuity	-	0.6189	61.89%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7700	77.00%
Carcinogenicity (trinary)	Non-required	0.5610	56.10%
Eye corrosion	-	0.9819	98.19%
Eye irritation	-	0.9465	94.65%
Skin irritation	-	0.7886	78.86%
Skin corrosion	-	0.9339	93.39%
Ames mutagenesis	+	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5337	53.37%
Micronuclear	+	0.7500	75.00%
Hepatotoxicity	-	0.6049	60.49%
skin sensitisation	-	0.8279	82.79%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.7814	78.14%
Acute Oral Toxicity (c)	III	0.5978	59.78%
Estrogen receptor binding	+	0.8931	89.31%
Androgen receptor binding	+	0.6949	69.49%
Thyroid receptor binding	+	0.7012	70.12%
Glucocorticoid receptor binding	+	0.7484	74.84%
Aromatase binding	+	0.5247	52.47%
PPAR gamma	+	0.5903	59.03%
Honey bee toxicity	-	0.7483	74.83%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.8792	87.92%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.55%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.81%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.51%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.97%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.36%	86.33%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	93.56%	93.40%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.25%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.06%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.20%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.26%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.21%	90.71%
CHEMBL240	Q12809	HERG	83.77%	89.76%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	83.73%	93.10%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.72%	99.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.33%	95.89%

Plants that contains it

• Gelsemium elegans

Cross-Links

• PubChem: 137796327
• LOTUS: LTS0234061
• wikiData: Q105385779