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[(3S,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (2E,4Z)-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 631c4442-731a-4aea-af45-eb1c67e2a71f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(3S,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (2E,4Z)-deca-2,4-dienoate
SMILES (Canonical) CCCCCC=CC=CC(=O)OC1CCC2(C(C1(C)C)CCC3=C2CCC4(C3(CCC4C(C)CCC=C(C)C)C)C)C
SMILES (Isomeric) CCCCC/C=C\C=C\C(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CCC3=C2CC[C@]4([C@]3(CC[C@@H]4[C@H](C)CCC=C(C)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/h14-16,18,20,30-31,34-35H,10-13,17,19,21-28H2,1-9H3/b15-14-,20-16+/t30-,31-,34+,35+,38-,39-,40+/m1/s1
InChI Key VGQMDHKVLBLGLO-IGXIHMQKSA-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 13.00
Atomic LogP (AlogP) 11.72
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(3S,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (2E,4Z)-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 - 0.7344 73.44%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.5662 56.62%
OATP2B1 inhibitior - 0.7157 71.57%
OATP1B1 inhibitior - 0.5059 50.59%
OATP1B3 inhibitior + 0.9480 94.80%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.9913 99.13%
P-glycoprotein inhibitior + 0.8112 81.12%
P-glycoprotein substrate + 0.5229 52.29%
CYP3A4 substrate + 0.7069 70.69%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9117 91.17%
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 + 0.6842 68.42%
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 - 0.9277 92.77%
Skin irritation - 0.5214 52.14%
Skin corrosion - 0.9823 98.23%
Ames mutagenesis - 0.7837 78.37%
Human Ether-a-go-go-Related Gene inhibition + 0.8196 81.96%
Micronuclear - 0.8100 81.00%
Hepatotoxicity - 0.5966 59.66%
skin sensitisation + 0.5849 58.49%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.6723 67.23%
Acute Oral Toxicity (c) III 0.8186 81.86%
Estrogen receptor binding + 0.7559 75.59%
Androgen receptor binding + 0.7956 79.56%
Thyroid receptor binding + 0.5668 56.68%
Glucocorticoid receptor binding + 0.8195 81.95%
Aromatase binding + 0.7010 70.10%
PPAR gamma + 0.5853 58.53%
Honey bee toxicity - 0.8095 80.95%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.6053 60.53%
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
CHEMBL2581 P07339 Cathepsin D 98.74% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.48% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.30% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 95.92% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.65% 91.11%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.00% 93.56%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 93.92% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.58% 99.17%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 90.64% 95.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.79% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.56% 92.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.34% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 85.05% 91.19%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.39% 94.33%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.08% 92.94%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 83.54% 91.81%
CHEMBL236 P41143 Delta opioid receptor 83.51% 99.35%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.03% 95.89%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.81% 95.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.69% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.42% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.48% 86.33%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 81.11% 91.71%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 80.84% 92.86%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.69% 97.25%
CHEMBL5255 O00206 Toll-like receptor 4 80.65% 92.50%

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.
Euphorbia nicaeensis subsp. nicaeensis

Cross-Links

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PubChem 163030176
LOTUS LTS0184014
wikiData Q105285963