[15-(5-Ethyl-6-methylhept-6-en-2-yl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] octadeca-9,12-dienoate

Details

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Internal ID 98ae0ca9-4198-46cc-b284-610d5a786b94
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
IUPAC Name [15-(5-ethyl-6-methylhept-6-en-2-yl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] octadeca-9,12-dienoate
SMILES (Canonical) CCCCCC=CCC=CCCCCCCCC(=O)OC1CCC23CC24CCC5(C(CCC5(C4CCC3C1(C)C)C)C(C)CCC(CC)C(=C)C)C
SMILES (Isomeric) CCCCCC=CCC=CCCCCCCCC(=O)OC1CCC23CC24CCC5(C(CCC5(C4CCC3C1(C)C)C)C(C)CCC(CC)C(=C)C)C
InChI InChI=1S/C50H84O2/c1-10-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-45(51)52-44-32-34-49-37-50(49)36-35-47(8)41(39(5)27-28-40(11-2)38(3)4)31-33-48(47,9)43(50)30-29-42(49)46(44,6)7/h15-16,18-19,39-44H,3,10-14,17,20-37H2,1-2,4-9H3
InChI Key VJJRKFAEPMZVMM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C50H84O2
Molecular Weight 717.20 g/mol
Exact Mass 716.64713192 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 18.30
Atomic LogP (AlogP) 15.17
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 21

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [15-(5-Ethyl-6-methylhept-6-en-2-yl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] octadeca-9,12-dienoate

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 - 0.8292 82.92%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.5251 52.51%
OATP2B1 inhibitior - 0.5644 56.44%
OATP1B1 inhibitior + 0.7110 71.10%
OATP1B3 inhibitior + 0.9030 90.30%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.9674 96.74%
P-glycoprotein inhibitior + 0.7389 73.89%
P-glycoprotein substrate + 0.6373 63.73%
CYP3A4 substrate + 0.7194 71.94%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8593 85.93%
CYP3A4 inhibition - 0.7619 76.19%
CYP2C9 inhibition - 0.7709 77.09%
CYP2C19 inhibition + 0.6577 65.77%
CYP2D6 inhibition - 0.9241 92.41%
CYP1A2 inhibition - 0.7947 79.47%
CYP2C8 inhibition + 0.6702 67.02%
CYP inhibitory promiscuity - 0.5453 54.53%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5522 55.22%
Eye corrosion - 0.9863 98.63%
Eye irritation - 0.8984 89.84%
Skin irritation - 0.5874 58.74%
Skin corrosion - 0.9742 97.42%
Ames mutagenesis - 0.8432 84.32%
Human Ether-a-go-go-Related Gene inhibition + 0.6479 64.79%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.6301 63.01%
skin sensitisation + 0.5546 55.46%
Respiratory toxicity - 0.5556 55.56%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.8149 81.49%
Acute Oral Toxicity (c) III 0.7207 72.07%
Estrogen receptor binding + 0.7717 77.17%
Androgen receptor binding + 0.7755 77.55%
Thyroid receptor binding - 0.5313 53.13%
Glucocorticoid receptor binding + 0.7030 70.30%
Aromatase binding + 0.6218 62.18%
PPAR gamma + 0.6588 65.88%
Honey bee toxicity - 0.7307 73.07%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.7678 76.78%
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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.43% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.24% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.40% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.76% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.72% 98.95%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 95.74% 92.86%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.83% 94.45%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 94.13% 95.17%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 93.85% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.07% 93.56%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 92.88% 85.94%
CHEMBL4227 P25090 Lipoxin A4 receptor 92.22% 100.00%
CHEMBL240 Q12809 HERG 91.95% 89.76%
CHEMBL2996 Q05655 Protein kinase C delta 90.60% 97.79%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 89.60% 97.29%
CHEMBL5255 O00206 Toll-like receptor 4 89.31% 92.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 88.52% 93.00%
CHEMBL239 Q07869 Peroxisome proliferator-activated receptor alpha 88.19% 90.75%
CHEMBL340 P08684 Cytochrome P450 3A4 87.78% 91.19%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.42% 96.47%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 87.10% 91.81%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.36% 95.89%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.28% 96.95%
CHEMBL233 P35372 Mu opioid receptor 86.10% 97.93%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.50% 82.69%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 84.88% 82.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.26% 97.09%
CHEMBL4588 P22894 Matrix metalloproteinase 8 83.84% 94.66%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.60% 89.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.40% 92.62%
CHEMBL221 P23219 Cyclooxygenase-1 82.53% 90.17%
CHEMBL299 P17252 Protein kinase C alpha 82.49% 98.03%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.44% 94.33%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 82.06% 95.71%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 81.84% 94.78%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.60% 95.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.46% 95.56%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.00% 97.50%

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 162917346
LOTUS LTS0010850
wikiData Q105287296