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[(3S,8S,9R,10R,13S,14S,17S)-17-[(E,2S,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

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 9a7d3a23-d50a-4875-b130-b518db9f137a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(3S,8S,9R,10R,13S,14S,17S)-17-[(E,2S,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILES (Canonical) CCC(C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C)C(C)C
SMILES (Isomeric) CC[C@H](/C=C/[C@H](C)[C@@H]1CC[C@@H]2[C@]1(CC[C@@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C)C(C)C
InChI InChI=1S/C31H50O2/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(33-22(5)32)15-17-30(24,6)29(26)16-18-31(27,28)7/h9-11,20-21,23,25-29H,8,12-19H2,1-7H3/b10-9+/t21-,23+,25-,26-,27-,28-,29+,30-,31-/m0/s1
InChI Key IZEUIYYDWBKERE-MRIBLGSRSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H50O2
Molecular Weight 454.70 g/mol
Exact Mass 454.381080833 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 9.10
Atomic LogP (AlogP) 8.37
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(3S,8S,9R,10R,13S,14S,17S)-17-[(E,2S,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

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 - 0.5868 58.68%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.5662 56.62%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9308 93.08%
OATP1B3 inhibitior + 0.9480 94.80%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.9408 94.08%
P-glycoprotein inhibitior + 0.7891 78.91%
P-glycoprotein substrate - 0.5353 53.53%
CYP3A4 substrate + 0.7288 72.88%
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 + 0.5145 51.45%
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 - 0.9456 94.56%
Skin irritation - 0.5214 52.14%
Skin corrosion - 0.9823 98.23%
Ames mutagenesis - 0.8014 80.14%
Human Ether-a-go-go-Related Gene inhibition + 0.7472 74.72%
Micronuclear - 0.8100 81.00%
Hepatotoxicity - 0.6090 60.90%
skin sensitisation + 0.5849 58.49%
Respiratory toxicity + 0.9333 93.33%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.8044 80.44%
Acute Oral Toxicity (c) III 0.8186 81.86%
Estrogen receptor binding + 0.8411 84.11%
Androgen receptor binding + 0.6775 67.75%
Thyroid receptor binding - 0.5609 56.09%
Glucocorticoid receptor binding + 0.7086 70.86%
Aromatase binding - 0.5516 55.16%
PPAR gamma + 0.6503 65.03%
Honey bee toxicity - 0.7568 75.68%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5245 52.45%
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%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.35% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.97% 94.45%
CHEMBL2581 P07339 Cathepsin D 96.68% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.23% 91.11%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 93.45% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.48% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.69% 93.56%
CHEMBL236 P41143 Delta opioid receptor 87.17% 99.35%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.00% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 86.08% 95.93%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 85.07% 95.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.86% 97.09%
CHEMBL255 P29275 Adenosine A2b receptor 83.88% 98.59%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.65% 96.95%
CHEMBL5028 O14672 ADAM10 83.41% 97.50%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.73% 97.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.54% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.46% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.94% 99.17%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.88% 98.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.55% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.24% 89.00%

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.
Helichrysum stoechas
Sambucus nigra

Cross-Links

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PubChem 162937359
LOTUS LTS0008020
wikiData Q105123154