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[(6E,10S,11S,14S,15R,18E)-2,10,15-trihydroxy-2,6,10,15,19,23-hexamethyl-14-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-6,18,22-trien-11-yl] acetate

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 c3377e63-b6bc-4511-8759-36090df83f9d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(6E,10S,11S,14S,15R,18E)-2,10,15-trihydroxy-2,6,10,15,19,23-hexamethyl-14-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-6,18,22-trien-11-yl] acetate
SMILES (Canonical) CC(=CCCC(=CCCC(C)(C(CCC(C(C)(CCC=C(C)CCCC(C)(C)O)O)OC(=O)C)OC1C(C(C(C(O1)CO)O)O)O)O)C)C
SMILES (Isomeric) CC(=CCC/C(=C/CC[C@](C)([C@H](CC[C@@H]([C@](C)(CC/C=C(\C)/CCCC(C)(C)O)O)OC(=O)C)O[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)/C)C
InChI InChI=1S/C38H68O11/c1-25(2)14-10-15-26(3)17-12-23-38(9,46)31(49-35-34(43)33(42)32(41)29(24-39)48-35)20-19-30(47-28(5)40)37(8,45)22-13-18-27(4)16-11-21-36(6,7)44/h14,17-18,29-35,39,41-46H,10-13,15-16,19-24H2,1-9H3/b26-17+,27-18+/t29-,30+,31+,32-,33+,34+,35+,37+,38-/m1/s1
InChI Key AQZJZMMXWUPXJT-FMJZPMBPSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H68O11
Molecular Weight 700.90 g/mol
Exact Mass 700.47616298 g/mol
Topological Polar Surface Area (TPSA) 186.00 Ų
XlogP 4.90
Atomic LogP (AlogP) 4.53
H-Bond Acceptor 11
H-Bond Donor 7
Rotatable Bonds 22

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(6E,10S,11S,14S,15R,18E)-2,10,15-trihydroxy-2,6,10,15,19,23-hexamethyl-14-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-6,18,22-trien-11-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6701 67.01%
Caco-2 - 0.8487 84.87%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.8936 89.36%
OATP2B1 inhibitior - 0.7197 71.97%
OATP1B1 inhibitior + 0.8748 87.48%
OATP1B3 inhibitior + 0.8119 81.19%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5568 55.68%
BSEP inhibitior + 0.8919 89.19%
P-glycoprotein inhibitior + 0.7349 73.49%
P-glycoprotein substrate - 0.6676 66.76%
CYP3A4 substrate + 0.6684 66.84%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8925 89.25%
CYP3A4 inhibition - 0.8696 86.96%
CYP2C9 inhibition - 0.7480 74.80%
CYP2C19 inhibition - 0.8082 80.82%
CYP2D6 inhibition - 0.9337 93.37%
CYP1A2 inhibition - 0.8164 81.64%
CYP2C8 inhibition - 0.6106 61.06%
CYP inhibitory promiscuity - 0.9541 95.41%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.7154 71.54%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9141 91.41%
Skin irritation - 0.6600 66.00%
Skin corrosion - 0.9626 96.26%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3668 36.68%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.5498 54.98%
skin sensitisation - 0.8212 82.12%
Respiratory toxicity - 0.6889 68.89%
Reproductive toxicity + 0.5667 56.67%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity + 0.6381 63.81%
Acute Oral Toxicity (c) III 0.6593 65.93%
Estrogen receptor binding + 0.7726 77.26%
Androgen receptor binding - 0.5132 51.32%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.6374 63.74%
Aromatase binding + 0.6695 66.95%
PPAR gamma + 0.6933 69.33%
Honey bee toxicity - 0.7106 71.06%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9067 90.67%

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 97.23% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.88% 97.25%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.09% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.90% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 94.32% 94.73%
CHEMBL2581 P07339 Cathepsin D 94.22% 98.95%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.67% 93.56%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 90.33% 92.08%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.85% 94.45%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.58% 96.95%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 87.28% 89.34%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.52% 91.24%
CHEMBL5255 O00206 Toll-like receptor 4 84.88% 92.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.58% 94.33%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 84.55% 82.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.97% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.62% 100.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 81.63% 97.21%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 81.15% 85.94%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.04% 96.90%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.65% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.38% 96.47%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 80.02% 97.29%

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 162994090
LOTUS LTS0228879
wikiData Q104917185