5,6,16-Trihydroxy-15-methoxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.01,13.03,11.04,9.014,19]docosane-2,8,12,18-tetrone

Details

• Internal ID: 17a91f90-2b09-4bcc-bc7b-fb0d06c41b90
• Taxonomy: Organoheterocyclic compounds > Diazinanes > Piperazines > Thiodioxopiperazines > Epipolythiodioxopiperazines
• IUPAC Name: 5,6,16-trihydroxy-15-methoxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.01,13.03,11.04,9.014,19]docosane-2,8,12,18-tetrone
• InChI: InChI=1S/C19H22N2O8S2/c1-29-15-11(25)3-9(23)7-5-19-16(27)20-12-6(8(22)2-10(24)14(12)26)4-18(20,30-31-19)17(28)21(19)13(7)15/h6-7,10-15,24-26H,2-5H2,1H3
• InChI Key: WHCJAHUVMGPUOK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₂N₂O₈S₂
• Molecular Weight: 470.50 g/mol
• Exact Mass: 470.08175801 g/mol
• Topological Polar Surface Area (TPSA): 195.00 Ų
• XlogP: -3.10
• Atomic LogP (AlogP): -1.73
• H-Bond Acceptor: 10
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5086	50.86%
Caco-2	-	0.7277	72.77%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6327	63.27%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9263	92.63%
OATP1B3 inhibitior	+	0.9394	93.94%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8794	87.94%
BSEP inhibitior	-	0.7663	76.63%
P-glycoprotein inhibitior	-	0.6058	60.58%
P-glycoprotein substrate	-	0.7479	74.79%
CYP3A4 substrate	+	0.5852	58.52%
CYP2C9 substrate	-	0.7958	79.58%
CYP2D6 substrate	-	0.8248	82.48%
CYP3A4 inhibition	-	0.7949	79.49%
CYP2C9 inhibition	-	0.7843	78.43%
CYP2C19 inhibition	-	0.7723	77.23%
CYP2D6 inhibition	-	0.8671	86.71%
CYP1A2 inhibition	-	0.7889	78.89%
CYP2C8 inhibition	-	0.9401	94.01%
CYP inhibitory promiscuity	-	0.8972	89.72%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.5715	57.15%
Eye corrosion	-	0.9838	98.38%
Eye irritation	-	0.9363	93.63%
Skin irritation	-	0.7620	76.20%
Skin corrosion	-	0.9196	91.96%
Ames mutagenesis	-	0.7428	74.28%
Human Ether-a-go-go-Related Gene inhibition	-	0.5987	59.87%
Micronuclear	+	0.8400	84.00%
Hepatotoxicity	+	0.5051	50.51%
skin sensitisation	-	0.8478	84.78%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	+	0.6166	61.66%
Acute Oral Toxicity (c)	III	0.5569	55.69%
Estrogen receptor binding	+	0.7368	73.68%
Androgen receptor binding	+	0.7303	73.03%
Thyroid receptor binding	-	0.5197	51.97%
Glucocorticoid receptor binding	+	0.5989	59.89%
Aromatase binding	+	0.6046	60.46%
PPAR gamma	+	0.6714	67.14%
Honey bee toxicity	-	0.6952	69.52%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	-	0.5134	51.34%

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	96.44%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.03%	85.14%
CHEMBL2581	P07339	Cathepsin D	94.30%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.88%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.64%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.38%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.47%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.99%	99.23%
CHEMBL340	P08684	Cytochrome P450 3A4	82.29%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.18%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162959826
• LOTUS: LTS0011061
• wikiData: Q104200218