Mannostatin

Details

• Internal ID: 4c2bb1ce-db14-4273-9713-e1f5f4c1137f
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Aminocyclitols and derivatives > Aminocyclitols
• IUPAC Name: (1R,2R,3R,4S,5R)-4-amino-5-methylsulfanylcyclopentane-1,2,3-triol
• InChI: InChI=1S/C6H13NO3S/c1-11-6-2(7)3(8)4(9)5(6)10/h2-6,8-10H,7H2,1H3/t2-,3+,4+,5+,6+/m0/s1
• InChI Key: BLOFGONIVNXZME-YDMGZANHSA-N
• Popularity: 25 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₃NO₃S
• Molecular Weight: 179.24 g/mol
• Exact Mass: 179.06161445 g/mol
• Topological Polar Surface Area (TPSA): 112.00 Ų
• XlogP: -2.00
• Atomic LogP (AlogP): -1.86
• H-Bond Acceptor: 5
• H-Bond Donor: 4
• Rotatable Bonds: 1

Synonyms

• Mannostatin
• 102822-56-0
• CHEMBL9623
• (1R,2R,3R,4S,5R)-4-AMINO-5-(METHYLTHIO)CYCLOPENTANE-1,2,3-TRIOL
• (1R,2R,3R,4S,5R)-4-amino-5-methylsulfanylcyclopentane-1,2,3-triol
• (1R,2R,3R,4S,5R)-4-AMINO-5-(METHYLSULFANYL)CYCLOPENTANE-1,2,3-TRIOL
• MANNOSTATIN A HYDROCHLORIDE
• MSN
• BRN 4781487
• Mannostatin A, 1
• Mannostatin A, 1a
• (+)-mannostatin A
• 2f7o
• 4-amino-5-methylthio-1,2,3-cyclopentanetriol
• 1,2,3-Cyclopentanetriol, 4-amino-5-(methylthio)-
• DTXSID20908059
• CHEBI:191195
• BDBM50078117
• 1,2,3-Cyclopentanetriol, 4-amino-5-(methylthio)-, (1R-(1-alpha,2-alpha,3-alpha,4-alpha,5-beta))-
• Q27463542
• 4-AMINO-5-(METHYLSULFANYL)CYCLOPENTANE-1,2,3-TRIOL
• (1R,2R,3R,4S,5R)-4-amino-5-(methylthio)-1,2,3-cyclopentanetriol
• (1R,2R,3R,4S,5R)-4-Amino-5-methylsulfanyl-cyclopentane-1,2,3-triol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8084	80.84%
Caco-2	-	0.9228	92.28%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Lysosomes	0.5545	55.45%
OATP2B1 inhibitior	-	0.8626	86.26%
OATP1B1 inhibitior	+	0.9758	97.58%
OATP1B3 inhibitior	+	0.9567	95.67%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9469	94.69%
P-glycoprotein inhibitior	-	0.9734	97.34%
P-glycoprotein substrate	-	0.9376	93.76%
CYP3A4 substrate	-	0.6616	66.16%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6653	66.53%
CYP3A4 inhibition	-	0.9100	91.00%
CYP2C9 inhibition	-	0.8396	83.96%
CYP2C19 inhibition	-	0.7469	74.69%
CYP2D6 inhibition	-	0.9338	93.38%
CYP1A2 inhibition	-	0.7311	73.11%
CYP2C8 inhibition	-	0.9438	94.38%
CYP inhibitory promiscuity	-	0.8641	86.41%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8123	81.23%
Carcinogenicity (trinary)	Non-required	0.6109	61.09%
Eye corrosion	-	0.9653	96.53%
Eye irritation	-	0.9286	92.86%
Skin irritation	-	0.7485	74.85%
Skin corrosion	-	0.8368	83.68%
Ames mutagenesis	-	0.5791	57.91%
Human Ether-a-go-go-Related Gene inhibition	-	0.6677	66.77%
Micronuclear	+	0.6000	60.00%
Hepatotoxicity	-	0.6731	67.31%
skin sensitisation	-	0.7842	78.42%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	+	0.6605	66.05%
Acute Oral Toxicity (c)	III	0.6301	63.01%
Estrogen receptor binding	-	0.8853	88.53%
Androgen receptor binding	-	0.8105	81.05%
Thyroid receptor binding	-	0.6333	63.33%
Glucocorticoid receptor binding	-	0.8806	88.06%
Aromatase binding	-	0.8360	83.60%
PPAR gamma	-	0.8261	82.61%
Honey bee toxicity	-	0.8009	80.09%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	-	0.9108	91.08%

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	91.41%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	90.54%	83.82%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.48%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	80.89%	95.93%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 124189
• LOTUS: LTS0169075
• wikiData: Q27463542