Ginsenoyne C

Details

• 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

• 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

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

2D Structure

ADMET Properties (via admetSAR 2)

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

Proven Targets:

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

• Panax ginseng
• Panax japonicus

Cross-Links

• PubChem: 5317634
• NPASS: NPC14273
• LOTUS: LTS0163983
• wikiData: Q105309313