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(2E,4E,9S)-9-hydroxy-10-[(2R,4R,6S)-6-[(S)-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-methoxymethyl]-4-methoxy-3,3-dimethyloxan-2-yl]deca-2,4-dienoic 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 8c236f79-532c-4dea-9cfa-0629bd8f6c78
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
IUPAC Name (2E,4E,9S)-9-hydroxy-10-[(2R,4R,6S)-6-[(S)-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-methoxymethyl]-4-methoxy-3,3-dimethyloxan-2-yl]deca-2,4-dienoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H51NO10/c1-19-18-31(40-8,42-21(3)20(19)2)27(36)28(37)32-29(39-7)23-17-24(38-6)30(4,5)25(41-23)16-22(33)14-12-10-9-11-13-15-26(34)35/h9,11,13,15,20-25,27,29,33,36H,1,10,12,14,16-18H2,2-8H3,(H,32,37)(H,34,35)/b11-9+,15-13+/t20-,21-,22+,23+,24-,25-,27-,29+,31-/m1/s1
InChI Key DOERNKDPZZWHPM-LLRZAKHOSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C31H51NO10
Molecular Weight 597.70 g/mol
Exact Mass 597.35129682 g/mol
Topological Polar Surface Area (TPSA) 153.00 Ų
XlogP 2.80
Atomic LogP (AlogP) 3.10
H-Bond Acceptor 9
H-Bond Donor 4
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2E,4E,9S)-9-hydroxy-10-[(2R,4R,6S)-6-[(S)-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-methoxymethyl]-4-methoxy-3,3-dimethyloxan-2-yl]deca-2,4-dienoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4776 47.76%
Caco-2 - 0.8460 84.60%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.7963 79.63%
OATP2B1 inhibitior - 0.7164 71.64%
OATP1B1 inhibitior + 0.8283 82.83%
OATP1B3 inhibitior + 0.9068 90.68%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8322 83.22%
BSEP inhibitior + 0.6605 66.05%
P-glycoprotein inhibitior + 0.7033 70.33%
P-glycoprotein substrate + 0.7493 74.93%
CYP3A4 substrate + 0.7142 71.42%
CYP2C9 substrate - 0.8109 81.09%
CYP2D6 substrate - 0.8867 88.67%
CYP3A4 inhibition - 0.7472 74.72%
CYP2C9 inhibition - 0.8465 84.65%
CYP2C19 inhibition - 0.8582 85.82%
CYP2D6 inhibition - 0.9255 92.55%
CYP1A2 inhibition - 0.8732 87.32%
CYP2C8 inhibition + 0.6320 63.20%
CYP inhibitory promiscuity - 0.9123 91.23%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5828 58.28%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.9259 92.59%
Skin irritation - 0.7308 73.08%
Skin corrosion - 0.9319 93.19%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6807 68.07%
Micronuclear + 0.6900 69.00%
Hepatotoxicity + 0.5427 54.27%
skin sensitisation - 0.8350 83.50%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity + 0.6531 65.31%
Acute Oral Toxicity (c) III 0.5867 58.67%
Estrogen receptor binding + 0.6997 69.97%
Androgen receptor binding + 0.6262 62.62%
Thyroid receptor binding - 0.4941 49.41%
Glucocorticoid receptor binding + 0.7860 78.60%
Aromatase binding + 0.6817 68.17%
PPAR gamma + 0.7131 71.31%
Honey bee toxicity - 0.6798 67.98%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9046 90.46%

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 97.52% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.59% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.03% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.97% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 92.91% 91.19%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.87% 93.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.26% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 88.69% 94.73%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 88.26% 95.71%
CHEMBL2413 P32246 C-C chemokine receptor type 1 86.89% 89.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.84% 96.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 86.18% 92.88%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.92% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.01% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.69% 97.09%
CHEMBL2581 P07339 Cathepsin D 84.21% 98.95%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.28% 93.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.25% 96.47%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.64% 97.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.81% 89.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.02% 95.50%
CHEMBL5028 O14672 ADAM10 80.91% 97.50%
CHEMBL2094135 Q96BI3 Gamma-secretase 80.89% 98.05%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.49% 94.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.48% 95.50%
CHEMBL5255 O00206 Toll-like receptor 4 80.28% 92.50%

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 163011838
LOTUS LTS0250289
wikiData Q104985945