Botryosulfuranol B

Details

• Internal ID: 693f948c-cec9-4df3-8c6c-0ed2f19513de
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• InChI: InChI=1S/C21H24N2O6S2/c1-22-18(27)21(31-3)16(25)19(11-7-6-10-14(19)24)29-23(21)17(26)20(22)15(30-2)12-8-4-5-9-13(12)28-20/h4-5,8-9,15-16,25H,6-7,10-11H2,1-3H3/t15-,16-,19+,20+,21-/m0/s1
• InChI Key: FFUFIKVVLJPVQD-KHDMTIDOSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₄N₂O₆S₂
• Molecular Weight: 464.60 g/mol
• Exact Mass: 464.10757884 g/mol
• Topological Polar Surface Area (TPSA): 147.00 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 1.73
• H-Bond Acceptor: 8
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• RefChem:121123
• CHEBI:227484

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7335	73.35%
Caco-2	-	0.6357	63.57%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6308	63.08%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8578	85.78%
OATP1B3 inhibitior	+	0.9326	93.26%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8393	83.93%
BSEP inhibitior	-	0.6877	68.77%
P-glycoprotein inhibitior	+	0.7057	70.57%
P-glycoprotein substrate	-	0.6924	69.24%
CYP3A4 substrate	+	0.6651	66.51%
CYP2C9 substrate	-	0.7970	79.70%
CYP2D6 substrate	-	0.8004	80.04%
CYP3A4 inhibition	-	0.6402	64.02%
CYP2C9 inhibition	-	0.7017	70.17%
CYP2C19 inhibition	-	0.6205	62.05%
CYP2D6 inhibition	-	0.8545	85.45%
CYP1A2 inhibition	-	0.7376	73.76%
CYP2C8 inhibition	+	0.5292	52.92%
CYP inhibitory promiscuity	-	0.8800	88.00%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.5220	52.20%
Eye corrosion	-	0.9825	98.25%
Eye irritation	-	0.9750	97.50%
Skin irritation	-	0.7642	76.42%
Skin corrosion	-	0.9193	91.93%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3603	36.03%
Micronuclear	+	0.7300	73.00%
Hepatotoxicity	-	0.5349	53.49%
skin sensitisation	-	0.8391	83.91%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	-	0.8163	81.63%
Acute Oral Toxicity (c)	III	0.6005	60.05%
Estrogen receptor binding	+	0.6788	67.88%
Androgen receptor binding	+	0.7311	73.11%
Thyroid receptor binding	+	0.5243	52.43%
Glucocorticoid receptor binding	+	0.6812	68.12%
Aromatase binding	+	0.6882	68.82%
PPAR gamma	+	0.6019	60.19%
Honey bee toxicity	-	0.8248	82.48%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6500	65.00%
Fish aquatic toxicity	+	0.8805	88.05%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.99%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	95.60%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.98%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.42%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.10%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.90%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.14%	99.23%
CHEMBL3192	Q9BY41	Histone deacetylase 8	85.09%	93.99%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	85.03%	98.46%
CHEMBL4208	P20618	Proteasome component C5	83.76%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.42%	86.33%
CHEMBL6007	O75762	Transient receptor potential cation channel subfamily A member 1	82.98%	92.17%
CHEMBL5805	Q9NR97	Toll-like receptor 8	82.97%	96.25%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.35%	94.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.77%	96.61%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682374
• LOTUS: LTS0150546
• wikiData: Q104994674