PlantaeDB Logo
Login Sign-up

[6-[(15-Acetyloxy-8-ethoxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl)oxy]-4,5-dihydroxyoxan-3-yl] but-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

Top
Internal ID 7b484779-c462-457c-941d-39d376ae32c0
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [6-[(15-acetyloxy-8-ethoxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl)oxy]-4,5-dihydroxyoxan-3-yl] but-2-enoate
SMILES (Canonical) CCOC1CC(C2C(O1)CC3(C2(CCC45C3CC(C6C4(C5)CCC(C6(C)C)OC7C(C(C(CO7)OC(=O)C=CC)O)O)OC(=O)C)C)C)C
SMILES (Isomeric) CCOC1CC(C2C(O1)CC3(C2(CCC45C3CC(C6C4(C5)CCC(C6(C)C)OC7C(C(C(CO7)OC(=O)C=CC)O)O)OC(=O)C)C)C)C
InChI InChI=1S/C39H60O10/c1-9-11-28(41)47-25-19-45-34(32(43)31(25)42)49-27-12-13-39-20-38(39)15-14-36(7)30-21(3)16-29(44-10-2)48-24(30)18-37(36,8)26(38)17-23(46-22(4)40)33(39)35(27,5)6/h9,11,21,23-27,29-34,42-43H,10,12-20H2,1-8H3
InChI Key XJNDUJSHRLWXJQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C39H60O10
Molecular Weight 688.90 g/mol
Exact Mass 688.41864811 g/mol
Topological Polar Surface Area (TPSA) 130.00 Ų
XlogP 6.10
Atomic LogP (AlogP) 5.32
H-Bond Acceptor 10
H-Bond Donor 2
Rotatable Bonds 7

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [6-[(15-Acetyloxy-8-ethoxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl)oxy]-4,5-dihydroxyoxan-3-yl] but-2-enoate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8751 87.51%
Caco-2 - 0.8606 86.06%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.8157 81.57%
OATP2B1 inhibitior - 0.8643 86.43%
OATP1B1 inhibitior + 0.8286 82.86%
OATP1B3 inhibitior + 0.8217 82.17%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.8313 83.13%
P-glycoprotein inhibitior + 0.7715 77.15%
P-glycoprotein substrate + 0.6596 65.96%
CYP3A4 substrate + 0.7418 74.18%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8933 89.33%
CYP3A4 inhibition - 0.8626 86.26%
CYP2C9 inhibition - 0.7586 75.86%
CYP2C19 inhibition - 0.7921 79.21%
CYP2D6 inhibition - 0.9515 95.15%
CYP1A2 inhibition - 0.8485 84.85%
CYP2C8 inhibition + 0.7678 76.78%
CYP inhibitory promiscuity - 0.9237 92.37%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6404 64.04%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9187 91.87%
Skin irritation - 0.6656 66.56%
Skin corrosion - 0.9406 94.06%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6740 67.40%
Micronuclear - 0.7200 72.00%
Hepatotoxicity - 0.6827 68.27%
skin sensitisation - 0.9063 90.63%
Respiratory toxicity - 0.5556 55.56%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity + 0.5278 52.78%
Acute Oral Toxicity (c) I 0.3889 38.89%
Estrogen receptor binding + 0.6867 68.67%
Androgen receptor binding + 0.7249 72.49%
Thyroid receptor binding - 0.6009 60.09%
Glucocorticoid receptor binding + 0.7483 74.83%
Aromatase binding + 0.6863 68.63%
PPAR gamma + 0.7311 73.11%
Honey bee toxicity - 0.6399 63.99%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5145 51.45%
Fish aquatic toxicity + 0.9897 98.97%

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 98.13% 96.09%
CHEMBL204 P00734 Thrombin 96.04% 96.01%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.40% 91.11%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 94.80% 96.77%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.39% 94.45%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 93.69% 96.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.52% 97.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 92.19% 92.94%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.09% 97.25%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 91.73% 98.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.31% 86.33%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 89.95% 89.34%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 89.03% 89.05%
CHEMBL221 P23219 Cyclooxygenase-1 88.79% 90.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.42% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.07% 85.14%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 87.94% 97.21%
CHEMBL2413 P32246 C-C chemokine receptor type 1 87.48% 89.50%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 87.19% 94.80%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.79% 100.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 85.70% 82.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.34% 92.62%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.20% 94.33%
CHEMBL5255 O00206 Toll-like receptor 4 85.06% 92.50%
CHEMBL340 P08684 Cytochrome P450 3A4 84.77% 91.19%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.70% 82.69%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 83.08% 95.71%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 82.51% 95.71%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.05% 100.00%
CHEMBL2581 P07339 Cathepsin D 81.16% 98.95%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.82% 91.07%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.32% 95.50%

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.
There are no matching plants.

Cross-Links

Top
PubChem 73802958
LOTUS LTS0110849
wikiData Q105329067