3,4-Dihydroxy-4',4',5',11-tetramethylspiro[13-oxa-8,11-diazatetracyclo[8.2.2.01,8.03,7]tetradecane-5,2'-oxolane]-3',9,12-trione

Details

• Internal ID: 8cd5c3a8-03a8-4539-92af-4d2757391bff
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: 3,4-dihydroxy-4',4',5',11-tetramethylspiro[13-oxa-8,11-diazatetracyclo[8.2.2.01,8.03,7]tetradecane-5,2'-oxolane]-3',9,12-trione
• InChI: InChI=1S/C18H24N2O7/c1-8-15(2,3)12(22)17(27-8)5-10-16(25,13(17)23)7-18-14(24)19(4)9(6-26-18)11(21)20(10)18/h8-10,13,23,25H,5-7H2,1-4H3
• InChI Key: UTEZPNBKNCRKPR-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₄N₂O₇
• Molecular Weight: 380.40 g/mol
• Exact Mass: 380.15835111 g/mol
• Topological Polar Surface Area (TPSA): 117.00 Ų
• XlogP: -1.80
• Atomic LogP (AlogP): -1.60
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7997	79.97%
Caco-2	-	0.6109	61.09%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.4789	47.89%
OATP2B1 inhibitior	-	0.8610	86.10%
OATP1B1 inhibitior	+	0.8840	88.40%
OATP1B3 inhibitior	+	0.9248	92.48%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8968	89.68%
P-glycoprotein inhibitior	-	0.7655	76.55%
P-glycoprotein substrate	+	0.5129	51.29%
CYP3A4 substrate	+	0.6637	66.37%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8423	84.23%
CYP3A4 inhibition	-	0.9248	92.48%
CYP2C9 inhibition	-	0.9031	90.31%
CYP2C19 inhibition	-	0.9111	91.11%
CYP2D6 inhibition	-	0.9259	92.59%
CYP1A2 inhibition	-	0.9166	91.66%
CYP2C8 inhibition	-	0.8295	82.95%
CYP inhibitory promiscuity	-	0.9870	98.70%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5885	58.85%
Eye corrosion	-	0.9880	98.80%
Eye irritation	-	0.9634	96.34%
Skin irritation	-	0.7772	77.72%
Skin corrosion	-	0.9246	92.46%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6109	61.09%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	-	0.5734	57.34%
skin sensitisation	-	0.8796	87.96%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	+	0.6692	66.92%
Acute Oral Toxicity (c)	III	0.5759	57.59%
Estrogen receptor binding	+	0.8391	83.91%
Androgen receptor binding	+	0.7672	76.72%
Thyroid receptor binding	+	0.7106	71.06%
Glucocorticoid receptor binding	+	0.6653	66.53%
Aromatase binding	-	0.5602	56.02%
PPAR gamma	-	0.5080	50.80%
Honey bee toxicity	-	0.7679	76.79%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	-	0.4520	45.20%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.92%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.32%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.99%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.74%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.33%	95.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.38%	93.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.18%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.27%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.99%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.09%	94.45%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.69%	97.14%
CHEMBL1937	Q92769	Histone deacetylase 2	80.16%	94.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163025252
• LOTUS: LTS0206699
• wikiData: Q105278734