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

Details

• Internal ID: cfdbf52f-2be1-4a14-916b-e26e551bb40e
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: 5,8,15,18-tetrahydroxy-1,11-bis(methylsulfanyl)-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosane-2,12-dione
• InChI: InChI=1S/C20H30N2O6S2/c1-29-19-7-9-11(23)3-5-13(25)15(9)21(19)18(28)20(30-2)8-10-12(24)4-6-14(26)16(10)22(20)17(19)27/h9-16,23-26H,3-8H2,1-2H3
• InChI Key: BSANKYAGHPSQFY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀N₂O₆S₂
• Molecular Weight: 458.60 g/mol
• Exact Mass: 458.15452903 g/mol
• Topological Polar Surface Area (TPSA): 172.00 Ų
• XlogP: -0.30
• Atomic LogP (AlogP): -0.42
• H-Bond Acceptor: 8
• 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	+	0.6992	69.92%
Caco-2	-	0.7175	71.75%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7320	73.20%
OATP2B1 inhibitior	-	0.8576	85.76%
OATP1B1 inhibitior	+	0.9474	94.74%
OATP1B3 inhibitior	+	0.9378	93.78%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8143	81.43%
BSEP inhibitior	-	0.8492	84.92%
P-glycoprotein inhibitior	-	0.6485	64.85%
P-glycoprotein substrate	-	0.8674	86.74%
CYP3A4 substrate	+	0.5205	52.05%
CYP2C9 substrate	-	0.8019	80.19%
CYP2D6 substrate	-	0.7736	77.36%
CYP3A4 inhibition	-	0.8338	83.38%
CYP2C9 inhibition	-	0.8457	84.57%
CYP2C19 inhibition	-	0.7960	79.60%
CYP2D6 inhibition	-	0.8933	89.33%
CYP1A2 inhibition	-	0.8826	88.26%
CYP2C8 inhibition	-	0.9512	95.12%
CYP inhibitory promiscuity	-	0.8953	89.53%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6082	60.82%
Eye corrosion	-	0.9878	98.78%
Eye irritation	-	0.9247	92.47%
Skin irritation	-	0.7679	76.79%
Skin corrosion	-	0.9225	92.25%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5096	50.96%
Micronuclear	+	0.7300	73.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.8632	86.32%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.9500	95.00%
Nephrotoxicity	+	0.5759	57.59%
Acute Oral Toxicity (c)	III	0.5933	59.33%
Estrogen receptor binding	+	0.6223	62.23%
Androgen receptor binding	+	0.7055	70.55%
Thyroid receptor binding	+	0.5392	53.92%
Glucocorticoid receptor binding	-	0.4710	47.10%
Aromatase binding	-	0.5294	52.94%
PPAR gamma	+	0.5180	51.80%
Honey bee toxicity	-	0.7760	77.60%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	-	0.4193	41.93%

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	97.83%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.70%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.33%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.92%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.56%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.52%	91.11%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.04%	93.04%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 56664187
• LOTUS: LTS0253888
• wikiData: Q103816967