Neoagarohexaose

Details

• Internal ID: 486a4c07-4994-48fb-8942-e16b6c3d7d58
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: (2R,3R,4S,5S,6R)-4-[[(1S,3S,4S,5S,8R)-8-[(2S,3R,4S,5S,6R)-4-[[(1S,3S,4S,5S,8R)-8-[(2S,3R,4S,5S,6R)-4-[[(1S,3S,4S,5R,8R)-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-6-(hydroxymethyl)oxane-2,3,5-triol
• InChI: InChI=1S/C36H56O28/c37-1-7-13(40)26(17(44)31(50)54-7)62-35-21(48)29-23(11(58-35)5-52-29)60-34-20(47)28(15(42)9(3-39)56-34)64-36-22(49)30-24(12(59-36)6-53-30)61-33-19(46)27(14(41)8(2-38)55-33)63-32-18(45)25-16(43)10(57-32)4-51-25/h7-50H,1-6H2/t7-,8-,9-,10+,11+,12+,13+,14+,15+,16-,17-,18+,19-,20-,21+,22+,23-,24-,25-,26+,27+,28+,29+,30+,31-,32+,33+,34+,35+,36+/m1/s1
• InChI Key: LOMHJQQPLUAPJB-AOGJQIKSSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₅₆O₂₈
• Molecular Weight: 936.80 g/mol
• Exact Mass: 936.29581113 g/mol
• Topological Polar Surface Area (TPSA): 412.00 Ų
• XlogP: -9.20
• Atomic LogP (AlogP): -10.96
• H-Bond Acceptor: 28
• H-Bond Donor: 14
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9034	90.34%
Caco-2	-	0.8673	86.73%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.5758	57.58%
OATP2B1 inhibitior	-	0.8614	86.14%
OATP1B1 inhibitior	+	0.9116	91.16%
OATP1B3 inhibitior	+	0.9604	96.04%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.4793	47.93%
P-glycoprotein inhibitior	+	0.6744	67.44%
P-glycoprotein substrate	-	0.8813	88.13%
CYP3A4 substrate	+	0.5685	56.85%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8411	84.11%
CYP3A4 inhibition	-	0.9288	92.88%
CYP2C9 inhibition	-	0.9289	92.89%
CYP2C19 inhibition	-	0.8209	82.09%
CYP2D6 inhibition	-	0.9058	90.58%
CYP1A2 inhibition	-	0.9276	92.76%
CYP2C8 inhibition	-	0.7806	78.06%
CYP inhibitory promiscuity	-	0.8437	84.37%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6174	61.74%
Eye corrosion	-	0.9903	99.03%
Eye irritation	-	0.9010	90.10%
Skin irritation	-	0.8700	87.00%
Skin corrosion	-	0.9637	96.37%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8273	82.73%
Micronuclear	-	0.7841	78.41%
Hepatotoxicity	-	0.7050	70.50%
skin sensitisation	-	0.9355	93.55%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	-	0.6444	64.44%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.7228	72.28%
Acute Oral Toxicity (c)	IV	0.5102	51.02%
Estrogen receptor binding	+	0.7437	74.37%
Androgen receptor binding	+	0.5906	59.06%
Thyroid receptor binding	-	0.4940	49.40%
Glucocorticoid receptor binding	-	0.5825	58.25%
Aromatase binding	+	0.6008	60.08%
PPAR gamma	+	0.6506	65.06%
Honey bee toxicity	-	0.6215	62.15%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	-	0.8039	80.39%

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	92.47%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	91.21%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.21%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.18%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.89%	96.61%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.87%	86.92%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 54758595
• LOTUS: LTS0041240
• wikiData: Q105154797