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Isooleoacteoside

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 b00c455f-62be-4c7c-8bb1-4cf967602f57
Taxonomy Lipids and lipid-like molecules > Saccharolipids
IUPAC Name methyl (4S,5E,6S)-4-[2-[[(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-5-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-2-oxoethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
SMILES (Canonical) CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCC3C(C(C(C(O3)OCCC4=CC(=C(C=C4)O)O)O)OC5C(C(C(C(O5)C)O)O)O)OC(=O)C=CC6=CC(=C(C=C6)O)O
SMILES (Isomeric) C/C=C/1\[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OCCC4=CC(=C(C=C4)O)O)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)OC(=O)/C=C/C6=CC(=C(C=C6)O)O
InChI InChI=1S/C46H58O25/c1-4-22-23(24(42(61)62-3)17-65-43(22)71-46-38(59)36(57)34(55)29(16-47)67-46)15-32(53)64-18-30-40(69-31(52)10-7-20-5-8-25(48)27(50)13-20)41(70-45-37(58)35(56)33(54)19(2)66-45)39(60)44(68-30)63-12-11-21-6-9-26(49)28(51)14-21/h4-10,13-14,17,19,23,29-30,33-41,43-51,54-60H,11-12,15-16,18H2,1-3H3/b10-7+,22-4+/t19-,23-,29+,30+,33-,34+,35+,36-,37+,38+,39+,40+,41+,43-,44+,45-,46-/m0/s1
InChI Key NJIBYWMHTBDPCP-UNLHVXOPSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C46H58O25
Molecular Weight 1010.90 g/mol
Exact Mass 1010.32671733 g/mol
Topological Polar Surface Area (TPSA) 386.00 Ų
XlogP -1.70
Atomic LogP (AlogP) -2.28
H-Bond Acceptor 25
H-Bond Donor 12
Rotatable Bonds 17

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Isooleoacteoside

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7414 74.14%
Caco-2 - 0.8721 87.21%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.8857 88.57%
Subcellular localzation Mitochondria 0.7504 75.04%
OATP2B1 inhibitior - 0.8650 86.50%
OATP1B1 inhibitior + 0.7839 78.39%
OATP1B3 inhibitior + 0.9207 92.07%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9001 90.01%
P-glycoprotein inhibitior + 0.7301 73.01%
P-glycoprotein substrate + 0.7197 71.97%
CYP3A4 substrate + 0.7242 72.42%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8763 87.63%
CYP3A4 inhibition - 0.7936 79.36%
CYP2C9 inhibition - 0.7565 75.65%
CYP2C19 inhibition - 0.7106 71.06%
CYP2D6 inhibition - 0.8982 89.82%
CYP1A2 inhibition - 0.7790 77.90%
CYP2C8 inhibition + 0.8513 85.13%
CYP inhibitory promiscuity - 0.8332 83.32%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6692 66.92%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9034 90.34%
Skin irritation - 0.8261 82.61%
Skin corrosion - 0.9528 95.28%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7052 70.52%
Micronuclear - 0.6900 69.00%
Hepatotoxicity - 0.9125 91.25%
skin sensitisation - 0.8494 84.94%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.9130 91.30%
Acute Oral Toxicity (c) III 0.6583 65.83%
Estrogen receptor binding + 0.7954 79.54%
Androgen receptor binding - 0.4869 48.69%
Thyroid receptor binding + 0.6146 61.46%
Glucocorticoid receptor binding + 0.6815 68.15%
Aromatase binding - 0.5064 50.64%
PPAR gamma + 0.7835 78.35%
Honey bee toxicity - 0.6381 63.81%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9289 92.89%

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 99.60% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 99.56% 91.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.55% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.30% 96.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 96.15% 96.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 96.09% 86.92%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.99% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.66% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 93.63% 94.73%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 92.20% 80.78%
CHEMBL2581 P07339 Cathepsin D 91.78% 98.95%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 90.98% 95.17%
CHEMBL3194 P02766 Transthyretin 89.82% 90.71%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 88.32% 94.80%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 87.95% 95.83%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.46% 94.45%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.98% 96.90%
CHEMBL3714130 P46095 G-protein coupled receptor 6 82.56% 97.36%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.03% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 81.01% 92.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.01% 95.89%

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.
Euonymus japonicus
Jasminum nudiflorum

Cross-Links

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PubChem 11051372
NPASS NPC288944
LOTUS LTS0172957
wikiData Q105180146