Ginsenoyne C

Details

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Internal ID e736cd83-09a1-4842-a2e7-2923ae701703
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
IUPAC Name heptadeca-1,16-dien-4,6-diyne-3,9,10-triol
SMILES (Canonical) C=CCCCCCC(C(CC#CC#CC(C=C)O)O)O
SMILES (Isomeric) C=CCCCCCC(C(CC#CC#CC(C=C)O)O)O
InChI InChI=1S/C17H24O3/c1-3-5-6-7-10-13-16(19)17(20)14-11-8-9-12-15(18)4-2/h3-4,15-20H,1-2,5-7,10,13-14H2
InChI Key WNVDKDQMWFSCPI-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C17H24O3
Molecular Weight 276.40 g/mol
Exact Mass 276.17254462 g/mol
Topological Polar Surface Area (TPSA) 60.70 Ų
XlogP 3.00
Atomic LogP (AlogP) 1.79
H-Bond Acceptor 3
H-Bond Donor 3
Rotatable Bonds 9

Synonyms

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heptadeca-1,16-dien-4,6-diyne-3,9,10-triol
CHEBI:168351
LMFA05000662

2D Structure

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2D Structure of Ginsenoyne C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8821 88.21%
Caco-2 - 0.7353 73.53%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.7124 71.24%
OATP2B1 inhibitior - 0.8554 85.54%
OATP1B1 inhibitior + 0.9271 92.71%
OATP1B3 inhibitior + 0.9510 95.10%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.9162 91.62%
P-glycoprotein inhibitior - 0.9009 90.09%
P-glycoprotein substrate - 0.8347 83.47%
CYP3A4 substrate - 0.5000 50.00%
CYP2C9 substrate - 0.7982 79.82%
CYP2D6 substrate - 0.7276 72.76%
CYP3A4 inhibition - 0.8543 85.43%
CYP2C9 inhibition - 0.8164 81.64%
CYP2C19 inhibition - 0.8483 84.83%
CYP2D6 inhibition - 0.9393 93.93%
CYP1A2 inhibition - 0.7453 74.53%
CYP2C8 inhibition - 0.8291 82.91%
CYP inhibitory promiscuity - 0.8951 89.51%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7100 71.00%
Carcinogenicity (trinary) Non-required 0.6448 64.48%
Eye corrosion + 0.5065 50.65%
Eye irritation - 0.8886 88.86%
Skin irritation - 0.5789 57.89%
Skin corrosion - 0.7722 77.22%
Ames mutagenesis - 0.7500 75.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3674 36.74%
Micronuclear - 0.9300 93.00%
Hepatotoxicity - 0.5341 53.41%
skin sensitisation + 0.6385 63.85%
Respiratory toxicity - 0.6333 63.33%
Reproductive toxicity - 0.9556 95.56%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity + 0.4855 48.55%
Acute Oral Toxicity (c) III 0.6019 60.19%
Estrogen receptor binding - 0.5294 52.94%
Androgen receptor binding - 0.7488 74.88%
Thyroid receptor binding + 0.5821 58.21%
Glucocorticoid receptor binding + 0.7311 73.11%
Aromatase binding + 0.5668 56.68%
PPAR gamma + 0.6452 64.52%
Honey bee toxicity - 0.7077 70.77%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.5538 55.38%
Fish aquatic toxicity + 0.6683 66.83%

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
CHEMBL1829 O15379 Histone deacetylase 3 92.13% 95.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.44% 91.11%
CHEMBL325 Q13547 Histone deacetylase 1 88.59% 95.92%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.11% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.91% 99.17%
CHEMBL2581 P07339 Cathepsin D 87.62% 98.95%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 85.58% 97.29%
CHEMBL1937 Q92769 Histone deacetylase 2 83.52% 94.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.37% 94.45%
CHEMBL3192 Q9BY41 Histone deacetylase 8 80.49% 93.99%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 80.47% 85.94%
CHEMBL2885 P07451 Carbonic anhydrase III 80.36% 87.45%

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
Panax japonicus

Cross-Links

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PubChem 5317634
NPASS NPC14273
LOTUS LTS0163983
wikiData Q105309313