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Mer WF3010

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 293d05c9-e1da-4b43-be5d-3323b81ba939
Taxonomy Lipids and lipid-like molecules > Saccharolipids
IUPAC Name [3',4,6-trihydroxy-6'-(hydroxymethyl)-5'-[3,4,5-trihydroxy-6-[[(2E,4E,6E)-octa-2,4,6-trienoyl]oxymethyl]oxan-2-yl]oxyspiro[1H-2-benzofuran-3,2'-oxane]-4'-yl] (2E,4E,8E,10E)-7-hydroxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoate
SMILES (Canonical) CCC(C)CCC=CC=C(C)C(CC=CC=CC(=O)OC1C(C(OC2(C1O)C3=C(CO2)C=C(C=C3O)O)CO)OC4C(C(C(C(O4)COC(=O)C=CC=CC=CC)O)O)O)O
SMILES (Isomeric) CCC(C)CC/C=C/C=C(\C)/C(C/C=C/C=C/C(=O)OC1C(C(OC2(C1O)C3=C(CO2)C=C(C=C3O)O)CO)OC4C(C(C(C(O4)COC(=O)/C=C/C=C/C=C/C)O)O)O)O
InChI InChI=1S/C45H60O16/c1-5-7-8-9-15-20-35(50)56-26-34-38(52)39(53)40(54)44(58-34)60-41-33(24-46)61-45(37-29(25-57-45)22-30(47)23-32(37)49)43(55)42(41)59-36(51)21-16-11-14-19-31(48)28(4)18-13-10-12-17-27(3)6-2/h5,7-11,13-16,18,20-23,27,31,33-34,38-44,46-49,52-55H,6,12,17,19,24-26H2,1-4H3/b7-5+,9-8+,13-10+,14-11+,20-15+,21-16+,28-18+
InChI Key ITBLPDDJTHGYAL-QBRWPTABSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C45H60O16
Molecular Weight 856.90 g/mol
Exact Mass 856.38813582 g/mol
Topological Polar Surface Area (TPSA) 251.00 Ų
XlogP 3.80
Atomic LogP (AlogP) 3.06
H-Bond Acceptor 16
H-Bond Donor 8
Rotatable Bonds 19

Synonyms

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145078-62-2
MER-WF3010
[3',4,6-trihydroxy-6'-(hydroxymethyl)-5'-[3,4,5-trihydroxy-6-[[(2E,4E,6E)-octa-2,4,6-trienoyl]oxymethyl]oxan-2-yl]oxyspiro[1H-2-benzofuran-3,2'-oxane]-4'-yl] (2E,4E,8E,10E)-7-hydroxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoate
beta-D-Galactopyranoside, 3',4',5',6'-tetrahydro-3',5,7-trihydroxy-6'-(hydroxymethyl)-4'-((7-hydroxy-8,14-dimethyl-1-oxo-2,4,8,10-hexadecatetraenyl)oxy)spiro(isobenzofuran-1(3H),2'-(2H)pyran)-5-yl, 6-(2,4,6-octatrienoate)
beta-D-Galactopyranoside, 3',4',5',6'-tetrahydro-6'-(hydroxymethyl)-4'-((7-hydroxy-8,14-dimethyl-1-oxo-2,4,8,10-hexadecatetraenyl)oxy)spiro(isobenzofuran-1(3H),2'-(2H)pyran)-5-yl-3',5,7-trihydroxy-, 6-(2,4,6-octatrienoate)

2D Structure

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2D Structure of Mer WF3010

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8430 84.30%
Caco-2 - 0.8744 87.44%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.8857 88.57%
Subcellular localzation Mitochondria 0.7399 73.99%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8131 81.31%
OATP1B3 inhibitior + 0.9197 91.97%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9921 99.21%
P-glycoprotein inhibitior + 0.7280 72.80%
P-glycoprotein substrate + 0.7156 71.56%
CYP3A4 substrate + 0.7380 73.80%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8770 87.70%
CYP3A4 inhibition - 0.5149 51.49%
CYP2C9 inhibition - 0.8202 82.02%
CYP2C19 inhibition - 0.7921 79.21%
CYP2D6 inhibition - 0.9111 91.11%
CYP1A2 inhibition - 0.7078 70.78%
CYP2C8 inhibition + 0.7774 77.74%
CYP inhibitory promiscuity - 0.8170 81.70%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5686 56.86%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.9083 90.83%
Skin irritation - 0.6563 65.63%
Skin corrosion - 0.9380 93.80%
Ames mutagenesis - 0.5515 55.15%
Human Ether-a-go-go-Related Gene inhibition + 0.8287 82.87%
Micronuclear - 0.7500 75.00%
Hepatotoxicity - 0.5893 58.93%
skin sensitisation - 0.8814 88.14%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.8230 82.30%
Acute Oral Toxicity (c) III 0.4839 48.39%
Estrogen receptor binding + 0.8050 80.50%
Androgen receptor binding + 0.6712 67.12%
Thyroid receptor binding + 0.5340 53.40%
Glucocorticoid receptor binding + 0.6814 68.14%
Aromatase binding - 0.5389 53.89%
PPAR gamma + 0.7652 76.52%
Honey bee toxicity - 0.6649 66.49%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity + 0.9868 98.68%

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 99.59% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.47% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.98% 94.45%
CHEMBL4040 P28482 MAP kinase ERK2 97.65% 83.82%
CHEMBL3401 O75469 Pregnane X receptor 95.85% 94.73%
CHEMBL2581 P07339 Cathepsin D 94.30% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.45% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.04% 99.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.64% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.29% 93.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.98% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.96% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.94% 96.61%
CHEMBL226 P30542 Adenosine A1 receptor 89.16% 95.93%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.08% 96.47%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.76% 96.95%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.38% 96.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.86% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 86.71% 92.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.61% 95.56%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 85.61% 98.75%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 85.51% 97.21%
CHEMBL340 P08684 Cytochrome P450 3A4 85.44% 91.19%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.97% 95.50%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 84.91% 96.38%
CHEMBL245 P20309 Muscarinic acetylcholine receptor M3 82.26% 97.53%
CHEMBL3286 P00749 Urokinase-type plasminogen activator 80.64% 97.88%
CHEMBL4581 P52732 Kinesin-like protein 1 80.28% 93.18%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 80.22% 92.29%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.16% 97.14%

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.
There are no matching plants.

Cross-Links

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PubChem 6444402
LOTUS LTS0182882
wikiData Q105225441