PlantaeDB Logo
Login Sign-up

[15-(5-Ethyl-5,6-dimethylhept-6-en-2-yl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 3-(4-hydroxyphenyl)prop-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 21f2b1d7-39e8-46f9-a809-73aa854fba45
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
IUPAC Name [15-(5-ethyl-5,6-dimethylhept-6-en-2-yl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 3-(4-hydroxyphenyl)prop-2-enoate
SMILES (Canonical) CCC(C)(CCC(C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5C)OC(=O)C=CC6=CC=C(C=C6)O)C)C)C(=C)C
SMILES (Isomeric) CCC(C)(CCC(C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5C)OC(=O)C=CC6=CC=C(C=C6)O)C)C)C(=C)C
InChI InChI=1S/C41H60O3/c1-9-37(6,27(2)3)21-18-28(4)32-19-22-39(8)35-16-15-33-29(5)34(44-36(43)17-12-30-10-13-31(42)14-11-30)20-23-40(33)26-41(35,40)25-24-38(32,39)7/h10-14,17,28-29,32-35,42H,2,9,15-16,18-26H2,1,3-8H3
InChI Key LXVXTMHMMKQUMB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C41H60O3
Molecular Weight 600.90 g/mol
Exact Mass 600.45424577 g/mol
Topological Polar Surface Area (TPSA) 46.50 Ų
XlogP 13.40
Atomic LogP (AlogP) 10.77
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 9

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [15-(5-Ethyl-5,6-dimethylhept-6-en-2-yl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 3-(4-hydroxyphenyl)prop-2-enoate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 - 0.8130 81.30%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.5795 57.95%
OATP2B1 inhibitior - 0.5678 56.78%
OATP1B1 inhibitior + 0.8171 81.71%
OATP1B3 inhibitior + 0.9260 92.60%
MATE1 inhibitior - 0.6400 64.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9919 99.19%
P-glycoprotein inhibitior + 0.7501 75.01%
P-glycoprotein substrate + 0.6905 69.05%
CYP3A4 substrate + 0.7281 72.81%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8667 86.67%
CYP3A4 inhibition - 0.5360 53.60%
CYP2C9 inhibition - 0.6452 64.52%
CYP2C19 inhibition + 0.6022 60.22%
CYP2D6 inhibition - 0.9183 91.83%
CYP1A2 inhibition - 0.6847 68.47%
CYP2C8 inhibition + 0.7960 79.60%
CYP inhibitory promiscuity - 0.5731 57.31%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5780 57.80%
Eye corrosion - 0.9941 99.41%
Eye irritation - 0.9292 92.92%
Skin irritation - 0.6348 63.48%
Skin corrosion - 0.9610 96.10%
Ames mutagenesis - 0.7454 74.54%
Human Ether-a-go-go-Related Gene inhibition + 0.8631 86.31%
Micronuclear - 0.7600 76.00%
Hepatotoxicity - 0.6192 61.92%
skin sensitisation - 0.7111 71.11%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.8169 81.69%
Acute Oral Toxicity (c) III 0.5708 57.08%
Estrogen receptor binding + 0.7493 74.93%
Androgen receptor binding + 0.8176 81.76%
Thyroid receptor binding + 0.5351 53.51%
Glucocorticoid receptor binding + 0.7698 76.98%
Aromatase binding + 0.7218 72.18%
PPAR gamma + 0.6828 68.28%
Honey bee toxicity - 0.6822 68.22%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5300 53.00%
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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.77% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.25% 98.95%
CHEMBL2996 Q05655 Protein kinase C delta 97.23% 97.79%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.73% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.54% 86.33%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 94.55% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.23% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.61% 97.25%
CHEMBL206 P03372 Estrogen receptor alpha 91.27% 97.64%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.36% 95.56%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.90% 96.95%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.72% 100.00%
CHEMBL233 P35372 Mu opioid receptor 88.89% 97.93%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.42% 93.56%
CHEMBL1937 Q92769 Histone deacetylase 2 88.33% 94.75%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.56% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.90% 99.17%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 84.67% 90.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.61% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.61% 100.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 84.33% 91.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.66% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 82.37% 91.19%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.22% 94.45%
CHEMBL2179 P04062 Beta-glucocerebrosidase 81.22% 85.31%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.91% 90.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.66% 95.89%

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.
Coelogyne uniflora

Cross-Links

Top
PubChem 162926954
LOTUS LTS0009646
wikiData Q105159098