Agar

Details

• Internal ID: fc10f019-800e-421f-a83c-4d332017b950
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: (2R,3S,4S,5R)-2-(hydroxymethyl)-6-[[(4R,5S)-4-hydroxy-3-methyl-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-4-methoxyoxane-3,5-diol
• InChI: InChI=1S/C14H24O9/c1-5-8(16)13-11(7(21-5)4-20-13)23-14-10(18)12(19-2)9(17)6(3-15)22-14/h5-18H,3-4H2,1-2H3/t5?,6-,7?,8-,9+,10-,11?,12+,13+,14?/m1/s1
• InChI Key: GYYDPBCUIJTIBM-DYOGSRDZSA-N
• Popularity: 10,788 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₄O₉
• Molecular Weight: 336.33 g/mol
• Exact Mass: 336.14203234 g/mol
• Topological Polar Surface Area (TPSA): 127.00 Ų
• XlogP: -2.20
• Atomic LogP (AlogP): -2.63
• H-Bond Acceptor: 9
• H-Bond Donor: 4
• Rotatable Bonds: 4

Synonyms

• 9002-18-0
• (2R,3S,4S,5R)-2-(hydroxymethyl)-6-[[(4R,5S)-4-hydroxy-3-methyl-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-4-methoxyoxane-3,5-diol
• MFCD00081288
• Agar powder
• Gum-agar
• Agar, plant cell culture tested
• Agar, pure, powder Bacteriology and molecular biology grade

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8141	81.41%
Caco-2	-	0.7978	79.78%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.5373	53.73%
OATP2B1 inhibitior	-	0.8563	85.63%
OATP1B1 inhibitior	+	0.9078	90.78%
OATP1B3 inhibitior	+	0.9411	94.11%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8361	83.61%
P-glycoprotein inhibitior	-	0.9022	90.22%
P-glycoprotein substrate	-	0.8184	81.84%
CYP3A4 substrate	+	0.5775	57.75%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8467	84.67%
CYP3A4 inhibition	-	0.9057	90.57%
CYP2C9 inhibition	-	0.8752	87.52%
CYP2C19 inhibition	-	0.7881	78.81%
CYP2D6 inhibition	-	0.9044	90.44%
CYP1A2 inhibition	-	0.9277	92.77%
CYP2C8 inhibition	-	0.8846	88.46%
CYP inhibitory promiscuity	-	0.6792	67.92%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6071	60.71%
Eye corrosion	-	0.9886	98.86%
Eye irritation	-	0.9440	94.40%
Skin irritation	-	0.8577	85.77%
Skin corrosion	-	0.9596	95.96%
Ames mutagenesis	-	0.5354	53.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5094	50.94%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	-	0.7749	77.49%
skin sensitisation	-	0.9100	91.00%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.7992	79.92%
Acute Oral Toxicity (c)	III	0.5331	53.31%
Estrogen receptor binding	-	0.7211	72.11%
Androgen receptor binding	-	0.7538	75.38%
Thyroid receptor binding	+	0.7016	70.16%
Glucocorticoid receptor binding	-	0.6052	60.52%
Aromatase binding	+	0.6241	62.41%
PPAR gamma	+	0.5235	52.35%
Honey bee toxicity	-	0.6850	68.50%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	-	0.8730	87.30%

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	90.98%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.68%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.65%	97.09%
CHEMBL3589	P55263	Adenosine kinase	84.28%	98.05%
CHEMBL5255	O00206	Toll-like receptor 4	80.80%	92.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71571511
• LOTUS: LTS0201180
• wikiData: Q104395435