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6-(aminomethyl)-3,4,5-trihydroxy-2-[(E)-3-hydroxy-2-[(2-hydroxy-12-methyltridecanoyl)amino]-18-methylnonadec-4-enoxy]oxane-2-carboxylic acid

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 54ee445a-81ee-448b-a83c-7ff048240d1a
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Pyranoid amino acids and derivatives
IUPAC Name 6-(aminomethyl)-3,4,5-trihydroxy-2-[(E)-3-hydroxy-2-[(2-hydroxy-12-methyltridecanoyl)amino]-18-methylnonadec-4-enoxy]oxane-2-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H78N2O10/c1-30(2)24-20-16-12-9-7-5-6-8-10-14-18-22-26-33(44)32(29-52-41(40(50)51)38(48)37(47)36(46)35(28-42)53-41)43-39(49)34(45)27-23-19-15-11-13-17-21-25-31(3)4/h22,26,30-38,44-48H,5-21,23-25,27-29,42H2,1-4H3,(H,43,49)(H,50,51)/b26-22+
InChI Key PGINFKGCXKZCMJ-XTCLZLMSSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C41H78N2O10
Molecular Weight 759.10 g/mol
Exact Mass 758.56564669 g/mol
Topological Polar Surface Area (TPSA) 212.00 Ų
XlogP 7.40
Atomic LogP (AlogP) 5.49
H-Bond Acceptor 10
H-Bond Donor 8
Rotatable Bonds 32

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-(aminomethyl)-3,4,5-trihydroxy-2-[(E)-3-hydroxy-2-[(2-hydroxy-12-methyltridecanoyl)amino]-18-methylnonadec-4-enoxy]oxane-2-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.8712 87.12%
Caco-2 - 0.8701 87.01%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.7822 78.22%
OATP2B1 inhibitior - 0.5737 57.37%
OATP1B1 inhibitior + 0.8401 84.01%
OATP1B3 inhibitior + 0.9247 92.47%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior - 0.4727 47.27%
P-glycoprotein inhibitior + 0.6994 69.94%
P-glycoprotein substrate + 0.5870 58.70%
CYP3A4 substrate + 0.6514 65.14%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8558 85.58%
CYP3A4 inhibition - 0.7562 75.62%
CYP2C9 inhibition - 0.9324 93.24%
CYP2C19 inhibition - 0.9015 90.15%
CYP2D6 inhibition - 0.9032 90.32%
CYP1A2 inhibition - 0.9493 94.93%
CYP2C8 inhibition - 0.6247 62.47%
CYP inhibitory promiscuity - 0.9712 97.12%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6251 62.51%
Eye corrosion - 0.9876 98.76%
Eye irritation - 0.9096 90.96%
Skin irritation - 0.7559 75.59%
Skin corrosion - 0.9361 93.61%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4172 41.72%
Micronuclear + 0.7100 71.00%
Hepatotoxicity - 0.7443 74.43%
skin sensitisation - 0.8570 85.70%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.8433 84.33%
Acute Oral Toxicity (c) III 0.6641 66.41%
Estrogen receptor binding + 0.7761 77.61%
Androgen receptor binding + 0.5469 54.69%
Thyroid receptor binding - 0.5633 56.33%
Glucocorticoid receptor binding + 0.5481 54.81%
Aromatase binding + 0.6184 61.84%
PPAR gamma + 0.6661 66.61%
Honey bee toxicity - 0.8506 85.06%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6900 69.00%
Fish aquatic toxicity - 0.4405 44.05%

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 98.96% 98.95%
CHEMBL3359 P21462 Formyl peptide receptor 1 98.37% 93.56%
CHEMBL221 P23219 Cyclooxygenase-1 98.11% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.73% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.41% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.39% 99.17%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 94.31% 96.47%
CHEMBL4227 P25090 Lipoxin A4 receptor 93.19% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.35% 94.45%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 91.07% 97.29%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.97% 96.00%
CHEMBL2514 O95665 Neurotensin receptor 2 88.51% 100.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 88.00% 89.50%
CHEMBL3401 O75469 Pregnane X receptor 87.97% 94.73%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.50% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.13% 95.56%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.58% 94.33%
CHEMBL5028 O14672 ADAM10 83.00% 97.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.45% 97.14%
CHEMBL340 P08684 Cytochrome P450 3A4 82.06% 91.19%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.79% 92.88%
CHEMBL3891 P07384 Calpain 1 81.69% 93.04%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 81.38% 97.21%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.33% 93.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 81.31% 96.38%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 80.88% 92.86%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 80.34% 94.08%

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 139586898
LOTUS LTS0143485
wikiData Q105208412