3,4-dihydroxy-6'-methoxy-6-(2-methylprop-1-enyl)spiro[1,7-diazatricyclo[7.3.0.03,7]dodecane-5,2'-1H-indole]-2,3',8-trione

Details

• Internal ID: 92412f25-0b2a-45b6-aa6a-ff6cad252ad5
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: 3,4-dihydroxy-6'-methoxy-6-(2-methylprop-1-enyl)spiro[1,7-diazatricyclo[7.3.0.03,7]dodecane-5,2'-1H-indole]-2,3',8-trione
• InChI: InChI=1S/C22H25N3O6/c1-11(2)9-16-21(17(26)13-7-6-12(31-3)10-14(13)23-21)19(28)22(30)20(29)24-8-4-5-15(24)18(27)25(16)22/h6-7,9-10,15-16,19,23,28,30H,4-5,8H2,1-3H3
• InChI Key: XPLQKNTVQRYSHU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₅N₃O₆
• Molecular Weight: 427.40 g/mol
• Exact Mass: 427.17433553 g/mol
• Topological Polar Surface Area (TPSA): 119.00 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 0.27
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7318	73.18%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	-	0.8750	87.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7851	78.51%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8708	87.08%
OATP1B3 inhibitior	+	0.9268	92.68%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9071	90.71%
P-glycoprotein inhibitior	-	0.5134	51.34%
P-glycoprotein substrate	+	0.5505	55.05%
CYP3A4 substrate	+	0.6917	69.17%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8015	80.15%
CYP3A4 inhibition	-	0.9087	90.87%
CYP2C9 inhibition	-	0.8104	81.04%
CYP2C19 inhibition	-	0.8667	86.67%
CYP2D6 inhibition	-	0.8841	88.41%
CYP1A2 inhibition	-	0.7629	76.29%
CYP2C8 inhibition	-	0.6796	67.96%
CYP inhibitory promiscuity	-	0.8021	80.21%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5977	59.77%
Eye corrosion	-	0.9866	98.66%
Eye irritation	-	0.9279	92.79%
Skin irritation	-	0.7594	75.94%
Skin corrosion	-	0.9318	93.18%
Ames mutagenesis	-	0.6570	65.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.4827	48.27%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.8605	86.05%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	+	0.6630	66.30%
Acute Oral Toxicity (c)	III	0.6905	69.05%
Estrogen receptor binding	+	0.6162	61.62%
Androgen receptor binding	+	0.7477	74.77%
Thyroid receptor binding	+	0.5428	54.28%
Glucocorticoid receptor binding	+	0.6806	68.06%
Aromatase binding	+	0.6863	68.63%
PPAR gamma	+	0.6650	66.50%
Honey bee toxicity	-	0.7083	70.83%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9154	91.54%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.33%	98.95%
CHEMBL1902	P62942	FK506-binding protein 1A	98.32%	97.05%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.20%	91.11%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	97.10%	93.40%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.02%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.22%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	94.33%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.16%	97.09%
CHEMBL4208	P20618	Proteasome component C5	91.98%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.52%	86.33%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	88.58%	91.03%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.65%	82.69%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.70%	92.94%
CHEMBL5203	P33316	dUTP pyrophosphatase	83.97%	99.18%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.80%	94.45%
CHEMBL1871	P10275	Androgen Receptor	83.66%	96.43%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.03%	89.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.24%	93.03%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.09%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.08%	85.14%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.81%	97.14%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	81.71%	82.38%
CHEMBL221	P23219	Cyclooxygenase-1	81.64%	90.17%
CHEMBL1951	P21397	Monoamine oxidase A	81.64%	91.49%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162937906
• LOTUS: LTS0024559
• wikiData: Q104201215