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[(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-(6-methylhept-1-en-2-yl)-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (2E,4E)-deca-2,4-dienoate

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 b572cec9-c869-4b4d-adb9-04064f9ecf70
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-(6-methylhept-1-en-2-yl)-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (2E,4E)-deca-2,4-dienoate
SMILES (Canonical) CCCCCC=CC=CC(=O)OC1CCC2(C3CCC4(C(CCC4(C3=CCC2C1(C)C)C)C(=C)CCCC(C)C)C)C
SMILES (Isomeric) CCCCC/C=C/C=C/C(=O)OC1CC[C@@]2([C@H]3CC[C@]4([C@@H](CC[C@@]4(C3=CC[C@H]2C1(C)C)C)C(=C)CCCC(C)C)C)C
InChI InChI=1S/C40H64O2/c1-10-11-12-13-14-15-16-20-36(41)42-35-25-26-38(7)32-24-28-39(8)31(30(4)19-17-18-29(2)3)23-27-40(39,9)33(32)21-22-34(38)37(35,5)6/h14-16,20-21,29,31-32,34-35H,4,10-13,17-19,22-28H2,1-3,5-9H3/b15-14+,20-16+/t31-,32-,34-,35?,38+,39-,40+/m0/s1
InChI Key RTXWYUYEBVPIEO-WNVFZZPNSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H64O2
Molecular Weight 576.90 g/mol
Exact Mass 576.49063128 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 13.60
Atomic LogP (AlogP) 11.58
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-(6-methylhept-1-en-2-yl)-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (2E,4E)-deca-2,4-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 - 0.7429 74.29%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.5351 53.51%
OATP2B1 inhibitior - 0.5718 57.18%
OATP1B1 inhibitior + 0.7537 75.37%
OATP1B3 inhibitior + 0.8696 86.96%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9914 99.14%
P-glycoprotein inhibitior + 0.7960 79.60%
P-glycoprotein substrate + 0.5843 58.43%
CYP3A4 substrate + 0.7172 71.72%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9117 91.17%
CYP3A4 inhibition - 0.7659 76.59%
CYP2C9 inhibition - 0.8502 85.02%
CYP2C19 inhibition + 0.7445 74.45%
CYP2D6 inhibition - 0.9186 91.86%
CYP1A2 inhibition - 0.8837 88.37%
CYP2C8 inhibition + 0.7194 71.94%
CYP inhibitory promiscuity - 0.5483 54.83%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5124 51.24%
Eye corrosion - 0.9866 98.66%
Eye irritation - 0.9233 92.33%
Skin irritation - 0.5427 54.27%
Skin corrosion - 0.9790 97.90%
Ames mutagenesis - 0.7869 78.69%
Human Ether-a-go-go-Related Gene inhibition + 0.8209 82.09%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.6458 64.58%
skin sensitisation + 0.5531 55.31%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.7748 77.48%
Acute Oral Toxicity (c) III 0.8338 83.38%
Estrogen receptor binding + 0.7775 77.75%
Androgen receptor binding + 0.7540 75.40%
Thyroid receptor binding + 0.5456 54.56%
Glucocorticoid receptor binding + 0.8082 80.82%
Aromatase binding + 0.6531 65.31%
PPAR gamma + 0.6037 60.37%
Honey bee toxicity - 0.7988 79.88%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.7453 74.53%
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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.77% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.62% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.11% 97.25%
CHEMBL2581 P07339 Cathepsin D 96.49% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.45% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 95.14% 90.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.73% 93.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.62% 99.17%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 94.27% 82.69%
CHEMBL4227 P25090 Lipoxin A4 receptor 92.52% 100.00%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 88.05% 85.94%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.50% 95.56%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 86.55% 97.29%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.52% 97.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.39% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.37% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 85.95% 92.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.94% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.43% 96.47%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.72% 94.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.94% 100.00%
CHEMBL4581 P52732 Kinesin-like protein 1 82.59% 93.18%
CHEMBL1907 P15144 Aminopeptidase N 82.55% 93.31%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.14% 92.62%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.84% 95.89%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 81.06% 90.24%
CHEMBL340 P08684 Cytochrome P450 3A4 81.00% 91.19%

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.
Euphorbia retusa

Cross-Links

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PubChem 162817245
LOTUS LTS0018558
wikiData Q105245483