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2-hydroxy-N-[3-hydroxy-8-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadeca-4,7-dien-2-yl]nonadec-3-enamide

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 f5852b23-2852-46ff-b68e-f2bb75db2db8
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
IUPAC Name 2-hydroxy-N-[3-hydroxy-8-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadeca-4,7-dien-2-yl]nonadec-3-enamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C43H79NO9/c1-4-6-8-10-12-13-14-15-16-17-18-19-21-23-25-31-37(47)42(51)44-35(33-52-43-41(50)40(49)39(48)38(32-45)53-43)36(46)30-27-26-29-34(3)28-24-22-20-11-9-7-5-2/h25,27,29-31,35-41,43,45-50H,4-24,26,28,32-33H2,1-3H3,(H,44,51)
InChI Key HYKHFRNTPARHKL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C43H79NO9
Molecular Weight 754.10 g/mol
Exact Mass 753.57548310 g/mol
Topological Polar Surface Area (TPSA) 169.00 Ų
XlogP 11.20
Atomic LogP (AlogP) 7.08
H-Bond Acceptor 9
H-Bond Donor 7
Rotatable Bonds 33

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-hydroxy-N-[3-hydroxy-8-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadeca-4,7-dien-2-yl]nonadec-3-enamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5572 55.72%
Caco-2 - 0.8662 86.62%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.7659 76.59%
OATP2B1 inhibitior - 0.5721 57.21%
OATP1B1 inhibitior + 0.7992 79.92%
OATP1B3 inhibitior + 0.9194 91.94%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9052 90.52%
P-glycoprotein inhibitior + 0.6787 67.87%
P-glycoprotein substrate - 0.5797 57.97%
CYP3A4 substrate + 0.6523 65.23%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8690 86.90%
CYP3A4 inhibition - 0.6461 64.61%
CYP2C9 inhibition - 0.8984 89.84%
CYP2C19 inhibition - 0.8474 84.74%
CYP2D6 inhibition - 0.8473 84.73%
CYP1A2 inhibition - 0.8522 85.22%
CYP2C8 inhibition + 0.4786 47.86%
CYP inhibitory promiscuity - 0.8504 85.04%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6660 66.60%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.9159 91.59%
Skin irritation - 0.7465 74.65%
Skin corrosion - 0.9477 94.77%
Ames mutagenesis - 0.8300 83.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7135 71.35%
Micronuclear - 0.5100 51.00%
Hepatotoxicity - 0.8019 80.19%
skin sensitisation - 0.8664 86.64%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.6902 69.02%
Acute Oral Toxicity (c) III 0.6791 67.91%
Estrogen receptor binding + 0.7767 77.67%
Androgen receptor binding - 0.5000 50.00%
Thyroid receptor binding - 0.6032 60.32%
Glucocorticoid receptor binding - 0.4680 46.80%
Aromatase binding + 0.5914 59.14%
PPAR gamma + 0.6446 64.46%
Honey bee toxicity - 0.8281 82.81%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5434 54.34%
Fish aquatic toxicity + 0.6688 66.88%

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 99.08% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.88% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.49% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.23% 91.11%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 96.48% 92.08%
CHEMBL3359 P21462 Formyl peptide receptor 1 96.46% 93.56%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 96.34% 92.86%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 93.84% 97.29%
CHEMBL3401 O75469 Pregnane X receptor 93.57% 94.73%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 93.41% 85.94%
CHEMBL5255 O00206 Toll-like receptor 4 91.81% 92.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 90.50% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.60% 96.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.65% 100.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 88.63% 91.24%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 88.08% 94.33%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.60% 95.50%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 85.36% 82.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.70% 96.90%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.06% 96.95%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 83.00% 89.34%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 82.77% 92.32%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 82.58% 92.29%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 81.51% 95.00%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 81.38% 91.81%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.12% 94.45%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.33% 92.88%

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 163064591
LOTUS LTS0176734
wikiData Q104168519