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Pen(?1-2)[Hex(?1-6)]Hex(?1-4)HexNAc(?1-4)[6-deoxy-Hex(?1-3)]HexNAc

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

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Internal ID 5d11162d-f6ae-4bf5-8983-87edafb80227
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name N-[2-[5-acetamido-6-hydroxy-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-5-[4,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)OC6C(C(C(CO6)O)O)O)O)NC(=O)C)CO)O)NC(=O)C)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)OC6C(C(C(CO6)O)O)O)O)NC(=O)C)CO)O)NC(=O)C)O)O)O
InChI InChI=1S/C39H66N2O29/c1-9-19(48)24(53)29(58)38(62-9)69-32-18(41-11(3)46)34(59)63-15(6-44)31(32)68-35-17(40-10(2)45)23(52)30(14(5-43)65-35)67-39-33(70-37-27(56)20(49)12(47)7-60-37)26(55)22(51)16(66-39)8-61-36-28(57)25(54)21(50)13(4-42)64-36/h9,12-39,42-44,47-59H,4-8H2,1-3H3,(H,40,45)(H,41,46)
InChI Key UNMLVGNWZDHBRA-UHFFFAOYSA-N
Popularity 1,508 references in papers

Physical and Chemical Properties

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Molecular Formula C39H66N2O29
Molecular Weight 1026.90 g/mol
Exact Mass 1026.37512407 g/mol
Topological Polar Surface Area (TPSA) 483.00 Ų
XlogP -11.60
Atomic LogP (AlogP) -12.15
H-Bond Acceptor 29
H-Bond Donor 18
Rotatable Bonds 16

Synonyms

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FT-0623205

2D Structure

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2D Structure of Pen(?1-2)[Hex(?1-6)]Hex(?1-4)HexNAc(?1-4)[6-deoxy-Hex(?1-3)]HexNAc

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.9892 98.92%
Caco-2 - 0.8744 87.44%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.8714 87.14%
Subcellular localzation Mitochondria 0.5553 55.53%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7617 76.17%
OATP1B3 inhibitior + 0.9411 94.11%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.6755 67.55%
P-glycoprotein inhibitior + 0.7044 70.44%
P-glycoprotein substrate + 0.5138 51.38%
CYP3A4 substrate + 0.6848 68.48%
CYP2C9 substrate - 0.8121 81.21%
CYP2D6 substrate - 0.8742 87.42%
CYP3A4 inhibition - 0.8532 85.32%
CYP2C9 inhibition - 0.9336 93.36%
CYP2C19 inhibition - 0.9467 94.67%
CYP2D6 inhibition - 0.9344 93.44%
CYP1A2 inhibition - 0.9615 96.15%
CYP2C8 inhibition - 0.5968 59.68%
CYP inhibitory promiscuity - 0.9185 91.85%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.6601 66.01%
Eye corrosion - 0.9920 99.20%
Eye irritation - 0.9052 90.52%
Skin irritation - 0.8355 83.55%
Skin corrosion - 0.9574 95.74%
Ames mutagenesis - 0.5054 50.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7848 78.48%
Micronuclear + 0.8100 81.00%
Hepatotoxicity - 0.8393 83.93%
skin sensitisation - 0.9092 90.92%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.7766 77.66%
Acute Oral Toxicity (c) III 0.5408 54.08%
Estrogen receptor binding + 0.8017 80.17%
Androgen receptor binding + 0.5602 56.02%
Thyroid receptor binding - 0.5103 51.03%
Glucocorticoid receptor binding + 0.6272 62.72%
Aromatase binding + 0.5438 54.38%
PPAR gamma + 0.7401 74.01%
Honey bee toxicity - 0.6423 64.23%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity - 0.8987 89.87%

Targets

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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 98.09% 91.11%
CHEMBL218 P21554 Cannabinoid CB1 receptor 96.24% 96.61%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.51% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 92.16% 95.93%
CHEMBL3714130 P46095 G-protein coupled receptor 6 91.76% 97.36%
CHEMBL2581 P07339 Cathepsin D 90.58% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.59% 85.14%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 88.53% 95.83%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.42% 95.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.06% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 86.98% 94.73%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.86% 91.24%
CHEMBL5255 O00206 Toll-like receptor 4 85.79% 92.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.56% 94.33%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 84.61% 87.67%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 84.03% 95.58%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.67% 97.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.57% 96.00%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 82.80% 81.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.33% 99.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.88% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.50% 97.25%

Plants that contains it

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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.
Ananas comosus

Cross-Links

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PubChem 74981710
LOTUS LTS0226165
wikiData Q105276050