Penf(?1-4)Hex(?1-6)Hex

Details

• Internal ID: 77f5b2ad-3359-46f5-852c-6042144bfc49
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: 6-[[5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
• SMILES (Canonical): C(C1C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)O)O)O)O)CO)O)O)O
• SMILES (Isomeric): C(C1C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)O)O)O)O)CO)O)O)O
• InChI: InChI=1S/C17H30O15/c18-1-4-7(20)12(25)17(30-4)32-14-5(2-19)31-16(13(26)10(14)23)28-3-6-8(21)9(22)11(24)15(27)29-6/h4-27H,1-3H2
• InChI Key: WANBUIPHGIHSBH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₃₀O₁₅
• Molecular Weight: 474.40 g/mol
• Exact Mass: 474.15847025 g/mol
• Topological Polar Surface Area (TPSA): 248.00 Ų
• XlogP: -6.30
• Atomic LogP (AlogP): -6.93
• H-Bond Acceptor: 15
• H-Bond Donor: 10
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9451	94.51%
Caco-2	-	0.9223	92.23%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.8286	82.86%
Subcellular localzation	Mitochondria	0.7295	72.95%
OATP2B1 inhibitior	-	0.8594	85.94%
OATP1B1 inhibitior	+	0.9162	91.62%
OATP1B3 inhibitior	+	0.9576	95.76%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8659	86.59%
P-glycoprotein inhibitior	-	0.8188	81.88%
P-glycoprotein substrate	-	0.9641	96.41%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8414	84.14%
CYP3A4 inhibition	-	0.9254	92.54%
CYP2C9 inhibition	-	0.9132	91.32%
CYP2C19 inhibition	-	0.8531	85.31%
CYP2D6 inhibition	-	0.9119	91.19%
CYP1A2 inhibition	-	0.9297	92.97%
CYP2C8 inhibition	-	0.8769	87.69%
CYP inhibitory promiscuity	-	0.7283	72.83%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6070	60.70%
Eye corrosion	-	0.9917	99.17%
Eye irritation	-	0.9321	93.21%
Skin irritation	-	0.8879	88.79%
Skin corrosion	-	0.9659	96.59%
Ames mutagenesis	-	0.9054	90.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.7254	72.54%
Micronuclear	-	0.8141	81.41%
Hepatotoxicity	-	0.9625	96.25%
skin sensitisation	-	0.9451	94.51%
Respiratory toxicity	-	0.8444	84.44%
Reproductive toxicity	-	0.6444	64.44%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	-	0.6869	68.69%
Acute Oral Toxicity (c)	IV	0.5391	53.91%
Estrogen receptor binding	-	0.6514	65.14%
Androgen receptor binding	-	0.5619	56.19%
Thyroid receptor binding	+	0.6195	61.95%
Glucocorticoid receptor binding	-	0.6451	64.51%
Aromatase binding	+	0.7867	78.67%
PPAR gamma	+	0.5537	55.37%
Honey bee toxicity	-	0.5948	59.48%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7700	77.00%
Fish aquatic toxicity	-	0.8366	83.66%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL226	P30542	Adenosine A1 receptor	93.42%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.10%	91.11%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	92.74%	83.57%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	90.68%	86.92%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.99%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.81%	96.61%

Plants that contains it

• Anadenanthera colubrina

Cross-Links

• PubChem: 162916786
• LOTUS: LTS0214664
• wikiData: Q105300327