PlantaeDB Logo
Login Sign-up

[6-[27-[5-(Dimethylamino)pentylamino]-7-hydroxy-14,27-dioxoheptacosan-6-yl]oxy-3-hydroxy-4,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]methyl acetate

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 ff53e91b-ff1a-4373-a429-02ea497be52f
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [6-[27-[5-(dimethylamino)pentylamino]-7-hydroxy-14,27-dioxoheptacosan-6-yl]oxy-3-hydroxy-4,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]methyl acetate
SMILES (Canonical) CCCCCC(C(CCCCCCC(=O)CCCCCCCCCCCCC(=O)NCCCCCN(C)C)O)OC1C(C(C(C(O1)COC(=O)C)O)OC2C(C(C(C(O2)CO)O)O)O)OC3C(C(C(C(O3)CO)O)O)O
SMILES (Isomeric) CCCCCC(C(CCCCCCC(=O)CCCCCCCCCCCCC(=O)NCCCCCN(C)C)O)OC1C(C(C(C(O1)COC(=O)C)O)OC2C(C(C(C(O2)CO)O)O)O)OC3C(C(C(C(O3)CO)O)O)O
InChI InChI=1S/C54H100N2O20/c1-5-6-18-28-38(37(61)27-21-16-15-20-26-36(60)25-19-13-11-9-7-8-10-12-14-22-29-42(62)55-30-23-17-24-31-56(3)4)71-54-51(76-53-49(69)47(67)44(64)40(33-58)73-53)50(45(65)41(74-54)34-70-35(2)59)75-52-48(68)46(66)43(63)39(32-57)72-52/h37-41,43-54,57-58,61,63-69H,5-34H2,1-4H3,(H,55,62)
InChI Key PLAMJVQITNINKC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C54H100N2O20
Molecular Weight 1097.40 g/mol
Exact Mass 1096.68694358 g/mol
Topological Polar Surface Area (TPSA) 333.00 Ų
XlogP 3.70
Atomic LogP (AlogP) 1.77
H-Bond Acceptor 21
H-Bond Donor 11
Rotatable Bonds 41

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [6-[27-[5-(Dimethylamino)pentylamino]-7-hydroxy-14,27-dioxoheptacosan-6-yl]oxy-3-hydroxy-4,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]methyl acetate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7474 74.74%
Caco-2 - 0.8637 86.37%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.4970 49.70%
OATP2B1 inhibitior - 0.7223 72.23%
OATP1B1 inhibitior + 0.8511 85.11%
OATP1B3 inhibitior + 0.8986 89.86%
MATE1 inhibitior - 0.9412 94.12%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.8485 84.85%
P-glycoprotein inhibitior + 0.7315 73.15%
P-glycoprotein substrate + 0.6664 66.64%
CYP3A4 substrate + 0.7230 72.30%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8410 84.10%
CYP3A4 inhibition - 0.5142 51.42%
CYP2C9 inhibition - 0.8757 87.57%
CYP2C19 inhibition - 0.9173 91.73%
CYP2D6 inhibition - 0.8784 87.84%
CYP1A2 inhibition - 0.9429 94.29%
CYP2C8 inhibition + 0.4525 45.25%
CYP inhibitory promiscuity - 0.9884 98.84%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.6206 62.06%
Eye corrosion - 0.9878 98.78%
Eye irritation - 0.9011 90.11%
Skin irritation - 0.7882 78.82%
Skin corrosion - 0.9273 92.73%
Ames mutagenesis - 0.8200 82.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3961 39.61%
Micronuclear + 0.6800 68.00%
Hepatotoxicity - 0.6538 65.38%
skin sensitisation - 0.8893 88.93%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.8060 80.60%
Acute Oral Toxicity (c) III 0.6749 67.49%
Estrogen receptor binding + 0.8313 83.13%
Androgen receptor binding + 0.6308 63.08%
Thyroid receptor binding - 0.5512 55.12%
Glucocorticoid receptor binding + 0.6217 62.17%
Aromatase binding + 0.6801 68.01%
PPAR gamma + 0.6930 69.30%
Honey bee toxicity - 0.7254 72.54%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5663 56.63%
Fish aquatic toxicity - 0.4830 48.30%

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
CHEMBL2581 P07339 Cathepsin D 99.32% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.99% 99.17%
CHEMBL4040 P28482 MAP kinase ERK2 98.95% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.29% 96.09%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 97.99% 97.29%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.73% 91.11%
CHEMBL5255 O00206 Toll-like receptor 4 95.48% 92.50%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 94.97% 92.86%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 93.76% 95.17%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.41% 90.08%
CHEMBL3401 O75469 Pregnane X receptor 93.07% 94.73%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 92.37% 93.10%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 92.08% 96.90%
CHEMBL2996 Q05655 Protein kinase C delta 91.50% 97.79%
CHEMBL4227 P25090 Lipoxin A4 receptor 91.15% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 90.50% 94.33%
CHEMBL1914 P06276 Butyrylcholinesterase 89.69% 95.00%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 89.28% 95.00%
CHEMBL299 P17252 Protein kinase C alpha 89.09% 98.03%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 88.82% 85.94%
CHEMBL2514 O95665 Neurotensin receptor 2 88.74% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.43% 96.00%
CHEMBL340 P08684 Cytochrome P450 3A4 88.39% 91.19%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.34% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.20% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.28% 93.56%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 87.24% 98.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.62% 99.23%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.55% 95.50%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.04% 91.24%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.85% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.55% 96.47%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 84.41% 97.21%
CHEMBL2179 P04062 Beta-glucocerebrosidase 83.86% 85.31%
CHEMBL3629 P68400 Casein kinase II alpha 83.52% 98.89%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 83.29% 82.50%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 82.74% 96.38%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 82.30% 92.08%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 81.92% 97.47%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 81.36% 96.25%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 81.32% 96.00%
CHEMBL256 P0DMS8 Adenosine A3 receptor 81.29% 95.93%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.90% 97.50%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 80.74% 92.32%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.73% 95.83%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 80.49% 89.67%

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 21774190
LOTUS LTS0012437
wikiData Q105210784