Dextran

Details

• Internal ID: 7f6e4057-330d-43fe-8a56-6d310c4d70a2
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: 2,3,4,5-tetrahydroxy-6-[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)OCC(C(C(C(C=O)O)O)O)O)O)O)O)O)O)O)O
• SMILES (Isomeric): C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC(C(C(C(C=O)O)O)O)O)O)O)O)O)O)O)O
• InChI: InChI=1S/C18H32O16/c19-1-5(21)9(23)10(24)6(22)3-31-17-16(30)14(28)12(26)8(34-17)4-32-18-15(29)13(27)11(25)7(2-20)33-18/h1,5-18,20-30H,2-4H2
• InChI Key: FZWBNHMXJMCXLU-UHFFFAOYSA-N
• Popularity: 26,409 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

• 9004-54-0
• Macrodex
• Manninotriose
• Dextran 70
• Dextran 40
• 2,3,4,5-tetrahydroxy-6-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexanal
• Rheomacrodex
• 13382-86-0
• Dextrans
• 6-O-(6-O-beta-D-Glucopyranosyl-beta-D-glucopyranosyl)-D-glucose
• Dextrano
• Dextranum
• Eudextran
• (2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexanal
• Dextran T40
• Dextran-500kd
• Gentran 40
• Lomodex 40
• Dextranum 40,70
• Low molecular dextran-L
• Dextranum [INN-Latin]
• Dextran 40 [USAN]
• Dextran 70 [USAN]
• Dextrano [INN-Spanish]
• UNII-EW7Q6SVD0D
• UNII-K3R6ZDH4DU
• UNII-PD6VU01UVN
• UNII-ZNJ8R24I7Z
• UNII-65DL069QBP
• UNII-E8A73H7RG1
• Dextran 40 [USAN:USP]
• Dextran 40,70,110
• UNII-05Q25F6XJ3
• UNII-21C3YS80Q6
• UNII-7SA290YK68
• UNII-B854H05S7D
• UNII-P8272ET3N5
• UNII-V7031C06AY
• CCRIS 2469
• SCHEMBL12557981
• DTXSID00864149
• UNII-41Z0077J45
• UNII-42N66Q2197
• UNII-7C8S056150
• BCP13568
• EINECS 232-677-5
• AKOS015915689
• D1448
• D1449
• DEX 500; Detrax 40; Dextranen; Dextraven
• FT-0624533
• FT-0624535
• FT-0776551
• DEXTRANS (AVG M W LESS THAN 100,000)
• Hexopyranosyl-(1->6)hexopyranosyl-(1->6)hexose
• B1999-079228
• (2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexanal
• 2,3,4,5-tetrahydroxy-6-((3,4,5-trihydroxy-6-(((3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)hexanal

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9376	93.76%
Caco-2	-	0.8952	89.52%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.7044	70.44%
OATP2B1 inhibitior	-	0.8599	85.99%
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	-	0.8941	89.41%
P-glycoprotein inhibitior	-	0.7384	73.84%
P-glycoprotein substrate	-	0.9168	91.68%
CYP3A4 substrate	+	0.5186	51.86%
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	-	0.8901	89.01%
CYP inhibitory promiscuity	-	0.9564	95.64%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7324	73.24%
Eye corrosion	-	0.9927	99.27%
Eye irritation	-	0.9408	94.08%
Skin irritation	-	0.8788	87.88%
Skin corrosion	-	0.9646	96.46%
Ames mutagenesis	-	0.7854	78.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.6721	67.21%
Micronuclear	-	0.7541	75.41%
Hepatotoxicity	+	0.6750	67.50%
skin sensitisation	-	0.9383	93.83%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	-	0.6556	65.56%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	+	0.4901	49.01%
Acute Oral Toxicity (c)	IV	0.5431	54.31%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	-	0.7641	76.41%
Thyroid receptor binding	+	0.5807	58.07%
Glucocorticoid receptor binding	-	0.5691	56.91%
Aromatase binding	+	0.7492	74.92%
PPAR gamma	+	0.5183	51.83%
Honey bee toxicity	-	0.7526	75.26%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.9300	93.00%
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	93.17%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.78%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	88.60%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.69%	99.17%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.24%	86.92%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.04%	89.34%
CHEMBL2581	P07339	Cathepsin D	82.35%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.96%	96.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.96%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.77%	89.00%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	80.31%	92.32%

Plants that contains it

• Larix laricina
• Panax notoginseng

Cross-Links

• PubChem: 4125253
• NPASS: NPC175246
• LOTUS: LTS0074634
• wikiData: Q105005208