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[5-Acetyloxy-4,16,26-trihydroxy-6-methyl-17,20-dioxo-24-(3-phenylprop-2-enoyloxy)-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.03,8]heptacosan-25-yl] 2-methylbut-2-enoate

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 13ca8c7d-f3e8-4301-92f1-4a5e86bd3dca
Taxonomy Lipids and lipid-like molecules > Saccharolipids
IUPAC Name [5-acetyloxy-4,16,26-trihydroxy-6-methyl-17,20-dioxo-24-(3-phenylprop-2-enoyloxy)-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.03,8]heptacosan-25-yl] 2-methylbut-2-enoate
SMILES (Canonical) CCCC1CCCCCC(C(=O)CCC(=O)OCC2C(C(C(C(O2)OC3C(C(C(OC3O1)C)OC(=O)C)O)O)OC(=O)C(=CC)C)OC(=O)C=CC4=CC=CC=C4)O
SMILES (Isomeric) CCCC1CCCCCC(C(=O)CCC(=O)OCC2C(C(C(C(O2)OC3C(C(C(OC3O1)C)OC(=O)C)O)O)OC(=O)C(=CC)C)OC(=O)C=CC4=CC=CC=C4)O
InChI InChI=1S/C42H58O16/c1-6-14-28-17-12-9-13-18-29(44)30(45)20-22-32(46)51-23-31-37(56-33(47)21-19-27-15-10-8-11-16-27)38(57-40(50)24(3)7-2)35(49)41(55-31)58-39-34(48)36(53-26(5)43)25(4)52-42(39)54-28/h7-8,10-11,15-16,19,21,25,28-29,31,34-39,41-42,44,48-49H,6,9,12-14,17-18,20,22-23H2,1-5H3
InChI Key RTVXDHYKIASJTP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H58O16
Molecular Weight 818.90 g/mol
Exact Mass 818.37248576 g/mol
Topological Polar Surface Area (TPSA) 220.00 Ų
XlogP 4.00
Atomic LogP (AlogP) 3.40
H-Bond Acceptor 16
H-Bond Donor 3
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [5-Acetyloxy-4,16,26-trihydroxy-6-methyl-17,20-dioxo-24-(3-phenylprop-2-enoyloxy)-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.03,8]heptacosan-25-yl] 2-methylbut-2-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8845 88.45%
Caco-2 - 0.8654 86.54%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.8548 85.48%
OATP2B1 inhibitior - 0.5742 57.42%
OATP1B1 inhibitior + 0.8119 81.19%
OATP1B3 inhibitior + 0.8803 88.03%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9670 96.70%
P-glycoprotein inhibitior + 0.7532 75.32%
P-glycoprotein substrate + 0.6971 69.71%
CYP3A4 substrate + 0.6936 69.36%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8894 88.94%
CYP3A4 inhibition + 0.6098 60.98%
CYP2C9 inhibition - 0.8648 86.48%
CYP2C19 inhibition - 0.7059 70.59%
CYP2D6 inhibition - 0.9013 90.13%
CYP1A2 inhibition - 0.7593 75.93%
CYP2C8 inhibition + 0.7740 77.40%
CYP inhibitory promiscuity - 0.8875 88.75%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6407 64.07%
Eye corrosion - 0.9927 99.27%
Eye irritation - 0.9184 91.84%
Skin irritation - 0.7045 70.45%
Skin corrosion - 0.9664 96.64%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6894 68.94%
Micronuclear - 0.8300 83.00%
Hepatotoxicity + 0.5159 51.59%
skin sensitisation - 0.9027 90.27%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.8825 88.25%
Acute Oral Toxicity (c) III 0.5726 57.26%
Estrogen receptor binding + 0.8409 84.09%
Androgen receptor binding + 0.5851 58.51%
Thyroid receptor binding + 0.5289 52.89%
Glucocorticoid receptor binding + 0.7166 71.66%
Aromatase binding + 0.5458 54.58%
PPAR gamma + 0.7374 73.74%
Honey bee toxicity - 0.7442 74.42%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9853 98.53%

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 98.41% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.08% 86.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.80% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.05% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.24% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.87% 89.00%
CHEMBL221 P23219 Cyclooxygenase-1 94.41% 90.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 93.64% 96.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.81% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.22% 99.23%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.11% 92.62%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.97% 93.00%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 86.21% 83.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.70% 93.56%
CHEMBL3401 O75469 Pregnane X receptor 85.39% 94.73%
CHEMBL3192 Q9BY41 Histone deacetylase 8 85.07% 93.99%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 83.47% 91.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.78% 95.89%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.77% 95.50%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 81.80% 90.24%
CHEMBL5805 Q9NR97 Toll-like receptor 8 81.25% 96.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.40% 100.00%

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.
Ipomoea squamosa

Cross-Links

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PubChem 73173874
LOTUS LTS0129444
wikiData Q105245456