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Ginsenoyne L

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 9c5a2117-34b8-49fa-b3db-ded35ee77d48
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name 14-[5-(3-heptyloxiran-2-yl)penta-1,3-diynyl]-1,5,5-trimethyl-8-methylidene-15-oxatricyclo[9.4.0.04,7]pentadec-13-ene
SMILES (Canonical) CCCCCCCC1C(O1)CC#CC#CC2=CCC3CCC(=C)C4CC(C4CCC3(O2)C)(C)C
SMILES (Isomeric) CCCCCCCC1C(O1)CC#CC#CC2=CCC3CCC(=C)C4CC(C4CCC3(O2)C)(C)C
InChI InChI=1S/C32H46O2/c1-6-7-8-9-12-15-29-30(33-29)16-13-10-11-14-26-20-19-25-18-17-24(2)27-23-31(3,4)28(27)21-22-32(25,5)34-26/h20,25,27-30H,2,6-9,12,15-19,21-23H2,1,3-5H3
InChI Key YYGGQNGAVIATMP-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C32H46O2
Molecular Weight 462.70 g/mol
Exact Mass 462.349780706 g/mol
Topological Polar Surface Area (TPSA) 21.80 Ų
XlogP 8.90
Atomic LogP (AlogP) 7.98
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 7

Synonyms

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CHEBI:190089
14-[5-(3-heptyloxiran-2-yl)penta-1,3-diynyl]-1,5,5-trimethyl-8-methylidene-15-oxatricyclo[9.4.0.04,7]pentadec-13-ene

2D Structure

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2D Structure of Ginsenoyne L

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9897 98.97%
Caco-2 - 0.6898 68.98%
Blood Brain Barrier + 0.8750 87.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.3466 34.66%
OATP2B1 inhibitior - 0.7160 71.60%
OATP1B1 inhibitior + 0.8190 81.90%
OATP1B3 inhibitior + 0.9453 94.53%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior - 0.4741 47.41%
P-glycoprotein inhibitior + 0.6496 64.96%
P-glycoprotein substrate + 0.5605 56.05%
CYP3A4 substrate + 0.6969 69.69%
CYP2C9 substrate - 0.6008 60.08%
CYP2D6 substrate - 0.7971 79.71%
CYP3A4 inhibition + 0.5378 53.78%
CYP2C9 inhibition - 0.5301 53.01%
CYP2C19 inhibition + 0.5812 58.12%
CYP2D6 inhibition - 0.9044 90.44%
CYP1A2 inhibition + 0.6105 61.05%
CYP2C8 inhibition + 0.8081 80.81%
CYP inhibitory promiscuity - 0.5803 58.03%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7800 78.00%
Carcinogenicity (trinary) Non-required 0.6485 64.85%
Eye corrosion - 0.9701 97.01%
Eye irritation - 0.9115 91.15%
Skin irritation - 0.6435 64.35%
Skin corrosion - 0.9381 93.81%
Ames mutagenesis - 0.8700 87.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7325 73.25%
Micronuclear - 0.6800 68.00%
Hepatotoxicity - 0.5101 51.01%
skin sensitisation + 0.5817 58.17%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity - 0.6667 66.67%
Mitochondrial toxicity - 0.5625 56.25%
Nephrotoxicity + 0.6884 68.84%
Acute Oral Toxicity (c) III 0.7188 71.88%
Estrogen receptor binding + 0.7178 71.78%
Androgen receptor binding + 0.6478 64.78%
Thyroid receptor binding - 0.4886 48.86%
Glucocorticoid receptor binding + 0.6320 63.20%
Aromatase binding + 0.5735 57.35%
PPAR gamma - 0.5164 51.64%
Honey bee toxicity - 0.8048 80.48%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.8056 80.56%
Fish aquatic toxicity + 0.9776 97.76%

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 99.14% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.92% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.75% 91.11%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 96.22% 90.24%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.44% 94.45%
CHEMBL1871 P10275 Androgen Receptor 93.33% 96.43%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 92.79% 91.81%
CHEMBL221 P23219 Cyclooxygenase-1 92.39% 90.17%
CHEMBL2996 Q05655 Protein kinase C delta 92.26% 97.79%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.67% 100.00%
CHEMBL259 P32245 Melanocortin receptor 4 90.61% 95.38%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 89.03% 95.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.46% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.27% 97.09%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 88.07% 89.05%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 87.73% 96.38%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.15% 95.89%
CHEMBL240 Q12809 HERG 86.47% 89.76%
CHEMBL3192 Q9BY41 Histone deacetylase 8 85.64% 93.99%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.30% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.88% 97.14%
CHEMBL3227 P41594 Metabotropic glutamate receptor 5 84.19% 96.42%
CHEMBL2581 P07339 Cathepsin D 83.75% 98.95%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 83.43% 92.86%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.83% 100.00%
CHEMBL1977 P11473 Vitamin D receptor 81.55% 99.43%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 81.48% 93.40%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 80.69% 82.38%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 80.59% 89.62%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.34% 99.17%

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.
Panax ginseng

Cross-Links

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PubChem 72798624
LOTUS LTS0010848
wikiData Q105368550