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[5-[Hydroxy-[3-[5-[3-[hydroxy-[3-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-2-enoyl]amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]amino]-3-methyl-5-oxopent-3-enyl] 2-(dimethylamino)-5-[hydroxy-[3-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-2-enoyl]amino]pentanoate

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 59379db2-7af8-4f2b-b7fc-00e0098cdebe
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
IUPAC Name [5-[hydroxy-[3-[5-[3-[hydroxy-[3-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-2-enoyl]amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]amino]-3-methyl-5-oxopent-3-enyl] 2-(dimethylamino)-5-[hydroxy-[3-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-2-enoyl]amino]pentanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C47H78N6O22/c1-26(12-18-71-45(67)31(50(4)5)11-8-17-53(70)36(58)23-28(3)14-20-73-47-42(64)40(62)38(60)33(25-55)75-47)21-34(56)51(68)15-6-9-29-43(65)49-30(44(66)48-29)10-7-16-52(69)35(57)22-27(2)13-19-72-46-41(63)39(61)37(59)32(24-54)74-46/h21-23,29-33,37-42,46-47,54-55,59-64,68-70H,6-20,24-25H2,1-5H3,(H,48,66)(H,49,65)
InChI Key UWLUBHNPXQOLDE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C47H78N6O22
Molecular Weight 1079.10 g/mol
Exact Mass 1078.51691814 g/mol
Topological Polar Surface Area (TPSA) 408.00 Ų
XlogP -2.60
Atomic LogP (AlogP) -3.92
H-Bond Acceptor 23
H-Bond Donor 13
Rotatable Bonds 30

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [5-[Hydroxy-[3-[5-[3-[hydroxy-[3-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-2-enoyl]amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]amino]-3-methyl-5-oxopent-3-enyl] 2-(dimethylamino)-5-[hydroxy-[3-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-2-enoyl]amino]pentanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6069 60.69%
Caco-2 - 0.8573 85.73%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.5595 55.95%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8353 83.53%
OATP1B3 inhibitior + 0.9250 92.50%
MATE1 inhibitior - 0.8812 88.12%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.7455 74.55%
P-glycoprotein inhibitior + 0.7435 74.35%
P-glycoprotein substrate + 0.6037 60.37%
CYP3A4 substrate + 0.6897 68.97%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8561 85.61%
CYP3A4 inhibition - 0.7502 75.02%
CYP2C9 inhibition - 0.7471 74.71%
CYP2C19 inhibition - 0.7597 75.97%
CYP2D6 inhibition - 0.8833 88.33%
CYP1A2 inhibition - 0.8259 82.59%
CYP2C8 inhibition - 0.5971 59.71%
CYP inhibitory promiscuity - 0.9886 98.86%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8200 82.00%
Carcinogenicity (trinary) Non-required 0.4588 45.88%
Eye corrosion - 0.9798 97.98%
Eye irritation - 0.8990 89.90%
Skin irritation - 0.7567 75.67%
Skin corrosion - 0.9171 91.71%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6434 64.34%
Micronuclear + 0.7500 75.00%
Hepatotoxicity - 0.5853 58.53%
skin sensitisation - 0.8336 83.36%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.6487 64.87%
Acute Oral Toxicity (c) III 0.6127 61.27%
Estrogen receptor binding + 0.7722 77.22%
Androgen receptor binding + 0.7177 71.77%
Thyroid receptor binding + 0.5784 57.84%
Glucocorticoid receptor binding + 0.6742 67.42%
Aromatase binding + 0.6793 67.93%
PPAR gamma + 0.7871 78.71%
Honey bee toxicity - 0.7019 70.19%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.8300 83.00%
Fish aquatic toxicity - 0.5000 50.00%

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
CHEMBL2581 P07339 Cathepsin D 98.28% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.24% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 97.80% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.92% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.62% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 94.67% 94.73%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.92% 90.08%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 90.00% 89.34%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 84.94% 89.67%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 84.76% 92.32%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 84.05% 97.29%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.96% 96.90%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.82% 89.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.16% 94.33%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 82.09% 86.92%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.85% 95.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.59% 96.47%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.30% 93.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.29% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 81.16% 91.19%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.81% 96.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.24% 97.09%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.16% 91.24%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 162975101
LOTUS LTS0249868
wikiData Q104199017