PlantaeDB Logo
Login Sign-up

(2S,3R,4S,5S)-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,4,5-tetrol

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

Top
Internal ID 7cc75f85-722b-422c-b7be-ccdc54f35443
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name (2S,3R,4S,5S)-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,4,5-tetrol
SMILES (Canonical) CC(C(C(C(CO)O)OC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O
SMILES (Isomeric) C[C@@H]([C@@H]([C@@H]([C@H](CO)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O
InChI InChI=1S/C30H54O25/c1-7(36)13(38)23(8(37)2-31)52-29-21(46)18(43)24(11(5-34)50-29)54-30-26(55-28-20(45)17(42)15(40)10(4-33)49-28)22(47)25(12(6-35)51-30)53-27-19(44)16(41)14(39)9(3-32)48-27/h7-47H,2-6H2,1H3/t7-,8-,9+,10+,11+,12+,13-,14+,15+,16-,17-,18+,19+,20+,21+,22-,23+,24+,25-,26+,27-,28+,29+,30-/m0/s1
InChI Key CPXQHUWYSRMZQE-GOBZMNNTSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C30H54O25
Molecular Weight 814.70 g/mol
Exact Mass 814.29541720 g/mol
Topological Polar Surface Area (TPSA) 418.00 Ų
XlogP -10.00
Atomic LogP (AlogP) -11.26
H-Bond Acceptor 25
H-Bond Donor 17
Rotatable Bonds 16

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (2S,3R,4S,5S)-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,4,5-tetrol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.9553 95.53%
Caco-2 - 0.8892 88.92%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.8714 87.14%
Subcellular localzation Mitochondria 0.6747 67.47%
OATP2B1 inhibitior - 0.8644 86.44%
OATP1B1 inhibitior + 0.9150 91.50%
OATP1B3 inhibitior + 0.9564 95.64%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.8618 86.18%
P-glycoprotein inhibitior - 0.5073 50.73%
P-glycoprotein substrate - 0.8779 87.79%
CYP3A4 substrate + 0.5714 57.14%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8487 84.87%
CYP3A4 inhibition - 0.9720 97.20%
CYP2C9 inhibition - 0.9647 96.47%
CYP2C19 inhibition - 0.9545 95.45%
CYP2D6 inhibition - 0.9469 94.69%
CYP1A2 inhibition - 0.9608 96.08%
CYP2C8 inhibition - 0.8874 88.74%
CYP inhibitory promiscuity - 0.9391 93.91%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6782 67.82%
Eye corrosion - 0.9932 99.32%
Eye irritation - 0.9130 91.30%
Skin irritation - 0.8867 88.67%
Skin corrosion - 0.9677 96.77%
Ames mutagenesis - 0.8900 89.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7718 77.18%
Micronuclear - 0.7841 78.41%
Hepatotoxicity - 0.8000 80.00%
skin sensitisation - 0.9523 95.23%
Respiratory toxicity - 0.5222 52.22%
Reproductive toxicity - 0.7000 70.00%
Mitochondrial toxicity - 0.7500 75.00%
Nephrotoxicity - 0.7490 74.90%
Acute Oral Toxicity (c) IV 0.4826 48.26%
Estrogen receptor binding + 0.6656 66.56%
Androgen receptor binding + 0.5362 53.62%
Thyroid receptor binding - 0.5392 53.92%
Glucocorticoid receptor binding - 0.6597 65.97%
Aromatase binding + 0.6607 66.07%
PPAR gamma + 0.6135 61.35%
Honey bee toxicity - 0.6821 68.21%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.9000 90.00%
Fish aquatic toxicity - 0.9116 91.16%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.35% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.42% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.58% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.32% 91.11%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 89.12% 97.29%
CHEMBL2581 P07339 Cathepsin D 88.20% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 86.11% 95.93%
CHEMBL3401 O75469 Pregnane X receptor 85.37% 94.73%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 84.83% 86.92%
CHEMBL2094135 Q96BI3 Gamma-secretase 84.35% 98.05%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.82% 96.47%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 82.05% 95.58%

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.
There are no matching plants.

Cross-Links

Top
PubChem 163026242
LOTUS LTS0085095
wikiData Q104967832