2-(1,3-Dihydroxypropan-2-yloxy)-6-methyloxane-3,4,5-triol

Details

• Internal ID: 60ae2fcb-15a2-4747-84d0-82c0ccdadd83
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: 2-(1,3-dihydroxypropan-2-yloxy)-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1C(C(C(C(O1)OC(CO)CO)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC(CO)CO)O)O)O
• InChI: InChI=1S/C9H18O7/c1-4-6(12)7(13)8(14)9(15-4)16-5(2-10)3-11/h4-14H,2-3H2,1H3
• InChI Key: ZVTDSJFUFCKPJJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₈O₇
• Molecular Weight: 238.23 g/mol
• Exact Mass: 238.10525291 g/mol
• Topological Polar Surface Area (TPSA): 120.00 Ų
• XlogP: -2.90
• Atomic LogP (AlogP): -2.82
• H-Bond Acceptor: 7
• H-Bond Donor: 5
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8941	89.41%
Caco-2	-	0.8357	83.57%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7662	76.62%
OATP2B1 inhibitior	-	0.8572	85.72%
OATP1B1 inhibitior	+	0.9451	94.51%
OATP1B3 inhibitior	+	0.9521	95.21%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9621	96.21%
P-glycoprotein inhibitior	-	0.9381	93.81%
P-glycoprotein substrate	-	0.9519	95.19%
CYP3A4 substrate	-	0.5755	57.55%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8487	84.87%
CYP3A4 inhibition	-	0.9797	97.97%
CYP2C9 inhibition	-	0.9716	97.16%
CYP2C19 inhibition	-	0.9419	94.19%
CYP2D6 inhibition	-	0.9659	96.59%
CYP1A2 inhibition	-	0.9562	95.62%
CYP2C8 inhibition	-	0.9551	95.51%
CYP inhibitory promiscuity	-	0.9424	94.24%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6737	67.37%
Eye corrosion	-	0.9852	98.52%
Eye irritation	-	0.9539	95.39%
Skin irritation	-	0.8663	86.63%
Skin corrosion	-	0.9647	96.47%
Ames mutagenesis	-	0.5854	58.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.6518	65.18%
Micronuclear	-	0.8341	83.41%
Hepatotoxicity	-	0.6822	68.22%
skin sensitisation	-	0.9307	93.07%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	-	0.7778	77.78%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	-	0.6643	66.43%
Acute Oral Toxicity (c)	IV	0.5384	53.84%
Estrogen receptor binding	-	0.7851	78.51%
Androgen receptor binding	-	0.8616	86.16%
Thyroid receptor binding	+	0.6165	61.65%
Glucocorticoid receptor binding	-	0.5092	50.92%
Aromatase binding	-	0.5804	58.04%
PPAR gamma	-	0.6691	66.91%
Honey bee toxicity	-	0.8595	85.95%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.8900	89.00%
Fish aquatic toxicity	-	0.9305	93.05%

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	94.20%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.84%	91.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	86.22%	97.36%
CHEMBL2581	P07339	Cathepsin D	84.52%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	83.19%	95.93%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.65%	99.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.94%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	81.80%	94.73%

Plants that contains it

• Cnidium monnieri

Cross-Links

• PubChem: 162989133
• LOTUS: LTS0070996
• wikiData: Q105384587