5,6,15,16-Tetrahydroxy-1,11-bis(methylsulfanyl)-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosane-2,8,12,18-tetrone

Details

• Internal ID: d6f9356b-369d-477c-a27f-1c54ed8844a4
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: 5,6,15,16-tetrahydroxy-1,11-bis(methylsulfanyl)-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosane-2,8,12,18-tetrone
• InChI: InChI=1S/C20H26N2O8S2/c1-31-19-5-7-9(23)3-11(25)15(27)13(7)21(19)18(30)20(32-2)6-8-10(24)4-12(26)16(28)14(8)22(20)17(19)29/h7-8,11-16,25-28H,3-6H2,1-2H3
• InChI Key: KIFUAYSXLVXNEJ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆N₂O₈S₂
• Molecular Weight: 486.60 g/mol
• Exact Mass: 486.11305814 g/mol
• Topological Polar Surface Area (TPSA): 206.00 Ų
• XlogP: -2.80
• Atomic LogP (AlogP): -2.06
• H-Bond Acceptor: 10
• H-Bond Donor: 4
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5000	50.00%
Caco-2	-	0.7219	72.19%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5552	55.52%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9398	93.98%
OATP1B3 inhibitior	+	0.9400	94.00%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.6665	66.65%
P-glycoprotein inhibitior	-	0.5576	55.76%
P-glycoprotein substrate	-	0.7816	78.16%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.7948	79.48%
CYP2D6 substrate	-	0.8173	81.73%
CYP3A4 inhibition	-	0.9155	91.55%
CYP2C9 inhibition	-	0.8845	88.45%
CYP2C19 inhibition	-	0.8570	85.70%
CYP2D6 inhibition	-	0.8994	89.94%
CYP1A2 inhibition	-	0.8368	83.68%
CYP2C8 inhibition	-	0.9405	94.05%
CYP inhibitory promiscuity	-	0.9619	96.19%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5725	57.25%
Eye corrosion	-	0.9871	98.71%
Eye irritation	-	0.9391	93.91%
Skin irritation	-	0.7568	75.68%
Skin corrosion	-	0.9227	92.27%
Ames mutagenesis	-	0.6828	68.28%
Human Ether-a-go-go-Related Gene inhibition	-	0.5773	57.73%
Micronuclear	+	0.8100	81.00%
Hepatotoxicity	-	0.5324	53.24%
skin sensitisation	-	0.8562	85.62%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	+	0.6348	63.48%
Acute Oral Toxicity (c)	III	0.5825	58.25%
Estrogen receptor binding	+	0.6542	65.42%
Androgen receptor binding	+	0.7230	72.30%
Thyroid receptor binding	-	0.5507	55.07%
Glucocorticoid receptor binding	+	0.5730	57.30%
Aromatase binding	-	0.4850	48.50%
PPAR gamma	+	0.5424	54.24%
Honey bee toxicity	-	0.7145	71.45%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	-	0.5257	52.57%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.67%	85.14%
CHEMBL2581	P07339	Cathepsin D	96.68%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.44%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.81%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.54%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.97%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 75082779
• LOTUS: LTS0257330
• wikiData: Q104170305