5,6,15,18-Tetrahydroxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.01,13.03,11.04,9.014,19]docos-16-ene-2,8,12-trione

Details

• Internal ID: 7d141873-ac9b-438c-a4e4-96377389ae03
• Taxonomy: Organoheterocyclic compounds > Diazinanes > Piperazines > Thiodioxopiperazines > Epipolythiodioxopiperazines
• IUPAC Name: 5,6,15,18-tetrahydroxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.01,13.03,11.04,9.014,19]docos-16-ene-2,8,12-trione
• InChI: InChI=1S/C18H20N2O7S2/c21-8-1-2-9(22)12-6(8)4-17-16(27)20-13-7(10(23)3-11(24)14(13)25)5-18(20,29-28-17)15(26)19(12)17/h1-2,6-9,11-14,21-22,24-25H,3-5H2
• InChI Key: LPUHZOUWCQALDK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₀N₂O₇S₂
• Molecular Weight: 440.50 g/mol
• Exact Mass: 440.07119333 g/mol
• Topological Polar Surface Area (TPSA): 189.00 Ų
• XlogP: -2.70
• Atomic LogP (AlogP): -1.79
• H-Bond Acceptor: 9
• H-Bond Donor: 4
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7613	76.13%
Caco-2	-	0.7686	76.86%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6399	63.99%
OATP2B1 inhibitior	-	0.8603	86.03%
OATP1B1 inhibitior	+	0.9199	91.99%
OATP1B3 inhibitior	+	0.9401	94.01%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8860	88.60%
BSEP inhibitior	-	0.9203	92.03%
P-glycoprotein inhibitior	-	0.7337	73.37%
P-glycoprotein substrate	-	0.7190	71.90%
CYP3A4 substrate	+	0.5627	56.27%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8332	83.32%
CYP3A4 inhibition	-	0.8448	84.48%
CYP2C9 inhibition	-	0.7772	77.72%
CYP2C19 inhibition	-	0.8064	80.64%
CYP2D6 inhibition	-	0.8794	87.94%
CYP1A2 inhibition	-	0.7891	78.91%
CYP2C8 inhibition	-	0.8892	88.92%
CYP inhibitory promiscuity	-	0.9335	93.35%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.5625	56.25%
Eye corrosion	-	0.9827	98.27%
Eye irritation	-	0.9607	96.07%
Skin irritation	-	0.7474	74.74%
Skin corrosion	-	0.9176	91.76%
Ames mutagenesis	-	0.6398	63.98%
Human Ether-a-go-go-Related Gene inhibition	-	0.6891	68.91%
Micronuclear	+	0.8700	87.00%
Hepatotoxicity	+	0.5336	53.36%
skin sensitisation	-	0.8339	83.39%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	+	0.5541	55.41%
Acute Oral Toxicity (c)	III	0.5571	55.71%
Estrogen receptor binding	+	0.6508	65.08%
Androgen receptor binding	+	0.7168	71.68%
Thyroid receptor binding	-	0.5942	59.42%
Glucocorticoid receptor binding	+	0.5483	54.83%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.6525	65.25%
Honey bee toxicity	-	0.6170	61.70%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.7391	73.91%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.72%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.07%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.77%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.76%	97.09%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	88.61%	93.40%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.37%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.64%	85.14%
CHEMBL3137261	O14744	PRMT5/MEP50 complex	81.91%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.59%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163063318
• LOTUS: LTS0131962
• wikiData: Q104171193