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[17-(5-Ethyl-6-methylhept-5-en-2-yl)-4,10,13,14-tetramethyl-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] octadeca-9,12,15-trienoate

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 3ad229ad-0ed4-4b9c-89e9-2bf51100f994
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [17-(5-ethyl-6-methylhept-5-en-2-yl)-4,10,13,14-tetramethyl-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] octadeca-9,12,15-trienoate
SMILES (Canonical) CCC=CCC=CCC=CCCCCCCCC(=O)OC1CCC2(C(C1C)CCC3=C2CCC4(C3(CCC4C(C)CCC(=C(C)C)CC)C)C)C
SMILES (Isomeric) CCC=CCC=CCC=CCCCCCCCC(=O)OC1CCC2(C(C1C)CCC3=C2CCC4(C3(CCC4C(C)CCC(=C(C)C)CC)C)C)C
InChI InChI=1S/C49H80O2/c1-10-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-46(50)51-45-33-34-47(7)42(39(45)6)29-30-44-43(47)32-36-48(8)41(31-35-49(44,48)9)38(5)27-28-40(11-2)37(3)4/h12-13,15-16,18-19,38-39,41-42,45H,10-11,14,17,20-36H2,1-9H3
InChI Key UQLDWHRNVZMGNR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C49H80O2
Molecular Weight 701.20 g/mol
Exact Mass 700.61583179 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 16.30
Atomic LogP (AlogP) 15.01
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 19

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [17-(5-Ethyl-6-methylhept-5-en-2-yl)-4,10,13,14-tetramethyl-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] octadeca-9,12,15-trienoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 - 0.8195 81.95%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.5662 56.62%
OATP2B1 inhibitior - 0.5643 56.43%
OATP1B1 inhibitior + 0.7065 70.65%
OATP1B3 inhibitior + 0.9480 94.80%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.9800 98.00%
P-glycoprotein inhibitior + 0.7696 76.96%
P-glycoprotein substrate + 0.6793 67.93%
CYP3A4 substrate + 0.7249 72.49%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8683 86.83%
CYP3A4 inhibition - 0.8309 83.09%
CYP2C9 inhibition - 0.8703 87.03%
CYP2C19 inhibition + 0.7387 73.87%
CYP2D6 inhibition - 0.9169 91.69%
CYP1A2 inhibition - 0.9248 92.48%
CYP2C8 inhibition + 0.7141 71.41%
CYP inhibitory promiscuity - 0.5066 50.66%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.4961 49.61%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.9024 90.24%
Skin irritation - 0.5214 52.14%
Skin corrosion - 0.9823 98.23%
Ames mutagenesis - 0.6532 65.32%
Human Ether-a-go-go-Related Gene inhibition - 0.3636 36.36%
Micronuclear - 0.8100 81.00%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation + 0.5849 58.49%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.8539 85.39%
Acute Oral Toxicity (c) III 0.8186 81.86%
Estrogen receptor binding + 0.7575 75.75%
Androgen receptor binding + 0.8025 80.25%
Thyroid receptor binding - 0.5202 52.02%
Glucocorticoid receptor binding + 0.6740 67.40%
Aromatase binding + 0.6089 60.89%
PPAR gamma + 0.6499 64.99%
Honey bee toxicity - 0.7493 74.93%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6024 60.24%
Fish aquatic toxicity + 1.0000 100.00%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.13% 96.09%
CHEMBL2581 P07339 Cathepsin D 98.73% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.75% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.24% 99.17%
CHEMBL221 P23219 Cyclooxygenase-1 96.18% 90.17%
CHEMBL233 P35372 Mu opioid receptor 94.79% 97.93%
CHEMBL325 Q13547 Histone deacetylase 1 93.72% 95.92%
CHEMBL236 P41143 Delta opioid receptor 92.43% 99.35%
CHEMBL4227 P25090 Lipoxin A4 receptor 91.58% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 91.09% 94.75%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 90.32% 92.95%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.48% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.00% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.30% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.30% 94.45%
CHEMBL2996 Q05655 Protein kinase C delta 87.19% 97.79%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 87.16% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.05% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.50% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.26% 95.89%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 83.86% 95.71%
CHEMBL5255 O00206 Toll-like receptor 4 83.74% 92.50%
CHEMBL239 Q07869 Peroxisome proliferator-activated receptor alpha 82.98% 90.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.08% 89.00%
CHEMBL340 P08684 Cytochrome P450 3A4 81.98% 91.19%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.97% 94.33%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 80.91% 98.33%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.65% 96.47%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.61% 95.50%

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.
Goniophlebium mengtzeense

Cross-Links

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PubChem 162921830
LOTUS LTS0166729
wikiData Q105277316