PlantaeDB Logo
Login Sign-up

4-[5-[5-[5-[5-[[5-[5-[5-[[5-[3,4-Dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanal

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 dd3570ab-c349-4cda-a040-99653272f562
Taxonomy Organic Polymers > Polysaccharides
IUPAC Name 4-[5-[5-[5-[5-[[5-[5-[5-[[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanal
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C66H114N2O52/c1-13-25(68-58-40(94)33(87)51(19(7-73)106-58)117-64-47(101)37(91)54(23(11-77)111-64)118-61-43(97)31(85)28(82)17(5-71)107-61)29(83)41(95)59(103-13)114-52-20(8-74)109-63(45(99)35(52)89)116-50-18(6-72)105-57(39(93)32(50)86)67-26-14(2)104-60(42(96)30(26)84)115-53-21(9-75)110-65(46(100)36(53)90)120-56-24(12-78)112-66(48(102)38(56)92)119-55-22(10-76)108-62(44(98)34(55)88)113-49(16(80)4-70)27(81)15(79)3-69/h3,13-68,70-102H,4-12H2,1-2H3
InChI Key VCKFKTRIRNBFEC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C66H114N2O52
Molecular Weight 1767.60 g/mol
Exact Mass 1766.6337618 g/mol
Topological Polar Surface Area (TPSA) 875.00 Ų
XlogP -22.80
Atomic LogP (AlogP) -23.94
H-Bond Acceptor 54
H-Bond Donor 35
Rotatable Bonds 33

Synonyms

Top
There are no found synonyms.

2D Structure

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

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.9858 98.58%
Caco-2 - 0.8631 86.31%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.8714 87.14%
Subcellular localzation Mitochondria 0.5983 59.83%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8703 87.03%
OATP1B3 inhibitior + 0.9450 94.50%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior + 0.8290 82.90%
P-glycoprotein inhibitior + 0.7370 73.70%
P-glycoprotein substrate - 0.6081 60.81%
CYP3A4 substrate + 0.6386 63.86%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8575 85.75%
CYP3A4 inhibition - 0.9296 92.96%
CYP2C9 inhibition - 0.9399 93.99%
CYP2C19 inhibition - 0.9372 93.72%
CYP2D6 inhibition - 0.9263 92.63%
CYP1A2 inhibition - 0.9471 94.71%
CYP2C8 inhibition - 0.6627 66.27%
CYP inhibitory promiscuity - 0.8622 86.22%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.7022 70.22%
Eye corrosion - 0.9929 99.29%
Eye irritation - 0.8991 89.91%
Skin irritation - 0.8349 83.49%
Skin corrosion - 0.9588 95.88%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8249 82.49%
Micronuclear + 0.7600 76.00%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation - 0.8998 89.98%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.7256 72.56%
Acute Oral Toxicity (c) III 0.5236 52.36%
Estrogen receptor binding + 0.8194 81.94%
Androgen receptor binding + 0.6811 68.11%
Thyroid receptor binding + 0.6088 60.88%
Glucocorticoid receptor binding + 0.7226 72.26%
Aromatase binding + 0.6337 63.37%
PPAR gamma + 0.7940 79.40%
Honey bee toxicity - 0.6934 69.34%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.8400 84.00%
Fish aquatic toxicity - 0.9364 93.64%

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 96.32% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.95% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 93.93% 94.73%
CHEMBL2581 P07339 Cathepsin D 88.33% 98.95%
CHEMBL4208 P20618 Proteasome component C5 88.22% 90.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.44% 91.24%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.17% 99.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.33% 96.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 86.23% 86.92%
CHEMBL3714130 P46095 G-protein coupled receptor 6 85.08% 97.36%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.70% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.41% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.49% 95.56%
CHEMBL226 P30542 Adenosine A1 receptor 82.09% 95.93%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 82.05% 97.29%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.02% 98.75%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 80.65% 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 163061379
LOTUS LTS0187107
wikiData Q104199221