Pyralomicin 2c

Details

• Internal ID: 61d4da0c-76f4-4169-92c7-3133d0422865
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Glycosylamines
• IUPAC Name: 2,6-dichloro-5-hydroxy-8-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromeno[2,3-b]pyrrol-4-one
• InChI: InChI=1S/C18H17Cl2NO8/c1-5-2-7(19)12(24)10-11(23)6-3-9(20)21(17(6)29-16(5)10)18-15(27)14(26)13(25)8(4-22)28-18/h2-3,8,13-15,18,22,24-27H,4H2,1H3/t8-,13-,14+,15-,18-/m1/s1
• InChI Key: GJZWQCRFWFXIHE-JJZKNBJTSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₇Cl₂NO₈
• Molecular Weight: 446.20 g/mol
• Exact Mass: 445.0331219 g/mol
• Topological Polar Surface Area (TPSA): 142.00 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 1.04
• H-Bond Acceptor: 9
• H-Bond Donor: 5
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7279	72.79%
Caco-2	-	0.8523	85.23%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.3370	33.70%
OATP2B1 inhibitior	+	0.5741	57.41%
OATP1B1 inhibitior	+	0.7639	76.39%
OATP1B3 inhibitior	+	0.9414	94.14%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9066	90.66%
BSEP inhibitior	+	0.6966	69.66%
P-glycoprotein inhibitior	-	0.8058	80.58%
P-glycoprotein substrate	-	0.8065	80.65%
CYP3A4 substrate	+	0.6234	62.34%
CYP2C9 substrate	-	0.8095	80.95%
CYP2D6 substrate	-	0.8632	86.32%
CYP3A4 inhibition	-	0.9312	93.12%
CYP2C9 inhibition	-	0.8395	83.95%
CYP2C19 inhibition	-	0.8159	81.59%
CYP2D6 inhibition	-	0.8726	87.26%
CYP1A2 inhibition	-	0.6321	63.21%
CYP2C8 inhibition	-	0.6415	64.15%
CYP inhibitory promiscuity	-	0.5969	59.69%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7638	76.38%
Carcinogenicity (trinary)	Non-required	0.4299	42.99%
Eye corrosion	-	0.9887	98.87%
Eye irritation	-	0.9761	97.61%
Skin irritation	-	0.8031	80.31%
Skin corrosion	-	0.9391	93.91%
Ames mutagenesis	-	0.5518	55.18%
Human Ether-a-go-go-Related Gene inhibition	-	0.6139	61.39%
Micronuclear	+	0.8774	87.74%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.8685	86.85%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.8028	80.28%
Acute Oral Toxicity (c)	III	0.5437	54.37%
Estrogen receptor binding	+	0.8199	81.99%
Androgen receptor binding	+	0.6267	62.67%
Thyroid receptor binding	+	0.6062	60.62%
Glucocorticoid receptor binding	+	0.8116	81.16%
Aromatase binding	+	0.7805	78.05%
PPAR gamma	+	0.7953	79.53%
Honey bee toxicity	-	0.8287	82.87%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5552	55.52%
Fish aquatic toxicity	+	0.6505	65.05%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.67%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.56%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	93.92%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.15%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.11%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.72%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.07%	94.45%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	90.29%	96.21%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	88.02%	86.92%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	87.17%	89.34%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	85.53%	89.62%
CHEMBL220	P22303	Acetylcholinesterase	84.86%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.45%	86.33%
CHEMBL4530	P00488	Coagulation factor XIII	80.65%	96.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.19%	93.65%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10527339
• LOTUS: LTS0272096
• wikiData: Q105009692