PlantaeDB Logo
Login Sign-up

4-[4-[4-[4-[3,5-Dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol

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 99f0f5e9-0dc1-4f6b-88bf-7e575017f278
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name 4-[4-[4-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol
SMILES (Canonical) C(C1C(C(C(C(O1)O)O)OC2C(C(C(C(O2)CO)O)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)OC5C(C(C(C(O5)CO)O)OC6C(C(C(C(O6)CO)O)O)O)O)O)O)O)O)O
SMILES (Isomeric) C(C1C(C(C(C(O1)O)O)OC2C(C(C(C(O2)CO)O)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)OC5C(C(C(C(O5)CO)O)OC6C(C(C(C(O6)CO)O)O)O)O)O)O)O)O)O
InChI InChI=1S/C36H62O31/c37-1-7-13(43)19(49)20(50)32(58-7)64-27-15(45)9(3-39)60-34(22(27)52)66-29-17(47)11(5-41)62-36(24(29)54)67-30-18(48)12(6-42)61-35(25(30)55)65-28-16(46)10(4-40)59-33(23(28)53)63-26-14(44)8(2-38)57-31(56)21(26)51/h7-56H,1-6H2
InChI Key IJPVERCOVSUXRV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C36H62O31
Molecular Weight 990.90 g/mol
Exact Mass 990.32750517 g/mol
Topological Polar Surface Area (TPSA) 506.00 Ų
XlogP -10.60
Atomic LogP (AlogP) -14.10
H-Bond Acceptor 31
H-Bond Donor 20
Rotatable Bonds 16

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 4-[4-[4-[4-[3,5-Dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.9680 96.80%
Caco-2 - 0.8727 87.27%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.7116 71.16%
OATP2B1 inhibitior - 0.8600 86.00%
OATP1B1 inhibitior + 0.9297 92.97%
OATP1B3 inhibitior + 0.9559 95.59%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.6836 68.36%
P-glycoprotein inhibitior + 0.6403 64.03%
P-glycoprotein substrate - 0.9843 98.43%
CYP3A4 substrate - 0.5749 57.49%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8414 84.14%
CYP3A4 inhibition - 0.9645 96.45%
CYP2C9 inhibition - 0.9376 93.76%
CYP2C19 inhibition - 0.9083 90.83%
CYP2D6 inhibition - 0.9399 93.99%
CYP1A2 inhibition - 0.9610 96.10%
CYP2C8 inhibition - 0.9290 92.90%
CYP inhibitory promiscuity - 0.8898 88.98%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6495 64.95%
Eye corrosion - 0.9920 99.20%
Eye irritation - 0.9001 90.01%
Skin irritation - 0.8992 89.92%
Skin corrosion - 0.9738 97.38%
Ames mutagenesis - 0.8800 88.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7987 79.87%
Micronuclear - 0.7941 79.41%
Hepatotoxicity - 0.9375 93.75%
skin sensitisation - 0.9455 94.55%
Respiratory toxicity - 0.8667 86.67%
Reproductive toxicity - 0.7444 74.44%
Mitochondrial toxicity - 0.8875 88.75%
Nephrotoxicity - 0.5791 57.91%
Acute Oral Toxicity (c) IV 0.6266 62.66%
Estrogen receptor binding + 0.7391 73.91%
Androgen receptor binding + 0.5583 55.83%
Thyroid receptor binding - 0.5092 50.92%
Glucocorticoid receptor binding - 0.6649 66.49%
Aromatase binding + 0.5936 59.36%
PPAR gamma + 0.6452 64.52%
Honey bee toxicity - 0.6810 68.10%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity - 0.7800 78.00%
Fish aquatic toxicity - 0.8800 88.00%

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 93.36% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 88.80% 95.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.68% 96.09%
CHEMBL3589 P55263 Adenosine kinase 86.58% 98.05%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 85.77% 83.57%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 85.05% 86.92%

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 14298618
LOTUS LTS0231651
wikiData Q105114055