PlantaeDB Logo
Login Sign-up

3-[4-Acetyloxy-5-[2-acetyloxy-5-[4-acetyloxy-3-[(4-acetyloxy-3-methoxyphenyl)methyl]-2-(acetyloxymethyl)butyl]-3-methoxyphenyl]-3-methoxycyclohexa-1,5-dien-1-yl]prop-2-enyl 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

Top
Internal ID 2cde0473-cd30-4b23-ace1-a1cc38480d53
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives
IUPAC Name 3-[4-acetyloxy-5-[2-acetyloxy-5-[4-acetyloxy-3-[(4-acetyloxy-3-methoxyphenyl)methyl]-2-(acetyloxymethyl)butyl]-3-methoxyphenyl]-3-methoxycyclohexa-1,5-dien-1-yl]prop-2-enyl acetate
SMILES (Canonical) CC(=O)OCC=CC1=CC(C(C(=C1)C2=C(C(=CC(=C2)CC(COC(=O)C)C(CC3=CC(=C(C=C3)OC(=O)C)OC)COC(=O)C)OC)OC(=O)C)OC(=O)C)OC
SMILES (Isomeric) CC(=O)OCC=CC1=CC(C(C(=C1)C2=C(C(=CC(=C2)CC(COC(=O)C)C(CC3=CC(=C(C=C3)OC(=O)C)OC)COC(=O)C)OC)OC(=O)C)OC(=O)C)OC
InChI InChI=1S/C42H50O15/c1-24(43)52-14-10-11-30-17-35(41(56-28(5)47)39(20-30)50-8)36-18-32(21-40(51-9)42(36)57-29(6)48)16-34(23-54-26(3)45)33(22-53-25(2)44)15-31-12-13-37(55-27(4)46)38(19-31)49-7/h10-13,17-21,33-34,39,41H,14-16,22-23H2,1-9H3
InChI Key QLGBFSDOQQJBPS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C42H50O15
Molecular Weight 794.80 g/mol
Exact Mass 794.31497088 g/mol
Topological Polar Surface Area (TPSA) 186.00 Ų
XlogP 4.10
Atomic LogP (AlogP) 5.09
H-Bond Acceptor 15
H-Bond Donor 0
Rotatable Bonds 19

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 3-[4-Acetyloxy-5-[2-acetyloxy-5-[4-acetyloxy-3-[(4-acetyloxy-3-methoxyphenyl)methyl]-2-(acetyloxymethyl)butyl]-3-methoxyphenyl]-3-methoxycyclohexa-1,5-dien-1-yl]prop-2-enyl acetate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9941 99.41%
Caco-2 - 0.8209 82.09%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.9059 90.59%
OATP2B1 inhibitior + 0.7160 71.60%
OATP1B1 inhibitior + 0.8179 81.79%
OATP1B3 inhibitior + 0.9289 92.89%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9908 99.08%
P-glycoprotein inhibitior + 0.8797 87.97%
P-glycoprotein substrate + 0.6920 69.20%
CYP3A4 substrate + 0.6960 69.60%
CYP2C9 substrate - 0.6140 61.40%
CYP2D6 substrate - 0.8446 84.46%
CYP3A4 inhibition - 0.5500 55.00%
CYP2C9 inhibition + 0.6240 62.40%
CYP2C19 inhibition + 0.8327 83.27%
CYP2D6 inhibition - 0.8560 85.60%
CYP1A2 inhibition + 0.6982 69.82%
CYP2C8 inhibition + 0.8380 83.80%
CYP inhibitory promiscuity + 0.8103 81.03%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7398 73.98%
Carcinogenicity (trinary) Non-required 0.6316 63.16%
Eye corrosion - 0.9911 99.11%
Eye irritation - 0.9151 91.51%
Skin irritation - 0.8786 87.86%
Skin corrosion - 0.9836 98.36%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8650 86.50%
Micronuclear - 0.5167 51.67%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.8104 81.04%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.7308 73.08%
Mitochondrial toxicity - 0.8250 82.50%
Nephrotoxicity - 0.8365 83.65%
Acute Oral Toxicity (c) III 0.5591 55.91%
Estrogen receptor binding + 0.8321 83.21%
Androgen receptor binding + 0.7491 74.91%
Thyroid receptor binding + 0.5864 58.64%
Glucocorticoid receptor binding + 0.8457 84.57%
Aromatase binding + 0.6368 63.68%
PPAR gamma + 0.7286 72.86%
Honey bee toxicity - 0.6294 62.94%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5245 52.45%
Fish aquatic toxicity + 1.0000 100.00%

Targets

Top

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.65% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.67% 99.17%
CHEMBL2581 P07339 Cathepsin D 95.23% 98.95%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 94.32% 96.09%
CHEMBL2535 P11166 Glucose transporter 91.65% 98.75%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.14% 96.00%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 90.95% 97.31%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.86% 96.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.39% 86.33%
CHEMBL2413 P32246 C-C chemokine receptor type 1 89.27% 89.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.17% 89.00%
CHEMBL1951 P21397 Monoamine oxidase A 86.33% 91.49%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.65% 92.62%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.01% 95.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.01% 94.45%
CHEMBL1255126 O15151 Protein Mdm4 82.90% 90.20%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.96% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.73% 95.89%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 80.66% 91.11%
CHEMBL340 P08684 Cytochrome P450 3A4 80.35% 91.19%

Plants that contains it

Top
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.
Pinus taeda

Cross-Links

Top
PubChem 162928390
LOTUS LTS0129252
wikiData Q105223561