Hex(?1-6)Hex(?1-3)aldehydo-Hex

Details

• Internal ID: 156647e9-c36d-4dc8-a776-c3c7ac7fd1cb
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: 2,4,5,6-tetrahydroxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexanal
• SMILES (Canonical): C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC(C(C=O)O)C(C(CO)O)O)O)O)O)O)O)O)O
• SMILES (Isomeric): C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC(C(C=O)O)C(C(CO)O)O)O)O)O)O)O)O)O
• InChI: InChI=1S/C18H32O16/c19-1-5(22)9(24)16(6(23)2-20)34-18-15(30)13(28)11(26)8(33-18)4-31-17-14(29)12(27)10(25)7(3-21)32-17/h2,5-19,21-30H,1,3-4H2
• InChI Key: VSBOYJHFFIFVLV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₂O₁₆
• Molecular Weight: 504.40 g/mol
• Exact Mass: 504.16903493 g/mol
• Topological Polar Surface Area (TPSA): 277.00 Ų
• XlogP: -7.20
• Atomic LogP (AlogP): -7.73
• H-Bond Acceptor: 16
• H-Bond Donor: 11
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9376	93.76%
Caco-2	-	0.9150	91.50%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.7044	70.44%
OATP2B1 inhibitior	-	0.8619	86.19%
OATP1B1 inhibitior	+	0.9134	91.34%
OATP1B3 inhibitior	+	0.9397	93.97%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9067	90.67%
P-glycoprotein inhibitior	-	0.7642	76.42%
P-glycoprotein substrate	-	0.8914	89.14%
CYP3A4 substrate	+	0.5551	55.51%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8558	85.58%
CYP3A4 inhibition	-	0.9577	95.77%
CYP2C9 inhibition	-	0.9683	96.83%
CYP2C19 inhibition	-	0.9614	96.14%
CYP2D6 inhibition	-	0.9449	94.49%
CYP1A2 inhibition	-	0.9701	97.01%
CYP2C8 inhibition	-	0.8446	84.46%
CYP inhibitory promiscuity	-	0.9564	95.64%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7324	73.24%
Eye corrosion	-	0.9927	99.27%
Eye irritation	-	0.9369	93.69%
Skin irritation	-	0.8788	87.88%
Skin corrosion	-	0.9646	96.46%
Ames mutagenesis	-	0.8254	82.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.7744	77.44%
Micronuclear	-	0.7541	75.41%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	-	0.9383	93.83%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	-	0.6556	65.56%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	+	0.4553	45.53%
Acute Oral Toxicity (c)	IV	0.5431	54.31%
Estrogen receptor binding	+	0.5558	55.58%
Androgen receptor binding	-	0.7253	72.53%
Thyroid receptor binding	-	0.5143	51.43%
Glucocorticoid receptor binding	-	0.5843	58.43%
Aromatase binding	+	0.7211	72.11%
PPAR gamma	+	0.5535	55.35%
Honey bee toxicity	-	0.7547	75.47%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.9600	96.00%
Fish aquatic toxicity	-	0.8803	88.03%

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	94.31%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.96%	96.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	90.68%	86.92%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.74%	97.25%
CHEMBL3401	O75469	Pregnane X receptor	86.51%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.42%	99.17%
CHEMBL2581	P07339	Cathepsin D	82.44%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.82%	97.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.34%	96.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.19%	95.89%

Plants that contains it

• Larix laricina

Cross-Links

• PubChem: 162909450
• LOTUS: LTS0007467
• wikiData: Q105292107