3F-alpha-D-Galactosylraffinose

Details

Top
Internal ID 7e30ff68-d968-4edf-b7f8-81d6b766aa3e
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
SMILES (Canonical) C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)O)CO)O)O)O)O)O)O)O
SMILES (Isomeric) C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)CO)O)O)O)O)O)O)O
InChI InChI=1S/C24H42O21/c25-1-6-10(29)14(33)17(36)21(40-6)39-4-9-12(31)16(35)19(38)23(42-9)45-24(5-28)20(13(32)8(3-27)44-24)43-22-18(37)15(34)11(30)7(2-26)41-22/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22-,23-,24+/m1/s1
InChI Key ZJTKROCMWYBRPX-DFMCVVGJSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C24H42O21
Molecular Weight 666.60 g/mol
Exact Mass 666.22185834 g/mol
Topological Polar Surface Area (TPSA) 348.00 Ų
XlogP -8.00
Atomic LogP (AlogP) -9.75
H-Bond Acceptor 21
H-Bond Donor 14
Rotatable Bonds 11

Synonyms

Top
3F-alpha-D-Galactosylraffinose
546-35-0
C03989
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
AC1L98UA
CHEBI:1683
DTXSID30331475
Q27105491
alpha-D-Gal-(1->6)-alpha-D-Glc-(1->2)-beta-D-Fru-(1↔3)-alpha-D-Gal
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydrofuran-2-yl]oxy-tetrahydropyran-2-yl]methoxy]tetrahydropyran-3,4,5-triol

2D Structure

Top
2D Structure of 3F-alpha-D-Galactosylraffinose

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.9685 96.85%
Caco-2 - 0.9087 90.87%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.7796 77.96%
OATP2B1 inhibitior - 0.8654 86.54%
OATP1B1 inhibitior + 0.9322 93.22%
OATP1B3 inhibitior + 0.9556 95.56%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.7695 76.95%
P-glycoprotein inhibitior - 0.5535 55.35%
P-glycoprotein substrate - 0.9114 91.14%
CYP3A4 substrate + 0.5499 54.99%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8378 83.78%
CYP3A4 inhibition - 0.9410 94.10%
CYP2C9 inhibition - 0.9095 90.95%
CYP2C19 inhibition - 0.8373 83.73%
CYP2D6 inhibition - 0.9278 92.78%
CYP1A2 inhibition - 0.9418 94.18%
CYP2C8 inhibition - 0.7442 74.42%
CYP inhibitory promiscuity - 0.8369 83.69%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6497 64.97%
Eye corrosion - 0.9912 99.12%
Eye irritation - 0.9113 91.13%
Skin irritation - 0.8917 89.17%
Skin corrosion - 0.9712 97.12%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7768 77.68%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.9000 90.00%
skin sensitisation - 0.9425 94.25%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity - 0.6667 66.67%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity + 0.4815 48.15%
Acute Oral Toxicity (c) IV 0.5888 58.88%
Estrogen receptor binding + 0.6439 64.39%
Androgen receptor binding + 0.5546 55.46%
Thyroid receptor binding - 0.5254 52.54%
Glucocorticoid receptor binding - 0.6706 67.06%
Aromatase binding + 0.7324 73.24%
PPAR gamma + 0.5822 58.22%
Honey bee toxicity - 0.6185 61.85%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.7100 71.00%
Fish aquatic toxicity - 0.7319 73.19%

Targets

Top

Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
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 94.84% 91.11%
CHEMBL218 P21554 Cannabinoid CB1 receptor 93.17% 96.61%
CHEMBL226 P30542 Adenosine A1 receptor 89.13% 95.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.01% 96.09%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 86.32% 95.83%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 85.00% 86.92%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.81% 97.09%
CHEMBL2094128 P24941 Cyclin-dependent kinase 2/cyclin A 83.27% 97.25%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 82.56% 95.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.35% 95.50%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 81.45% 92.32%
CHEMBL3401 O75469 Pregnane X receptor 80.31% 94.73%

Plants that contains it

Top
Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Schisandra chinensis

Cross-Links

Top
PubChem 440185
NPASS NPC290183