Ginsenoyne A

Details

• Internal ID: e7852ce9-0385-4c03-9b7e-25e85af11f5c
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: 8-(3-hept-6-enyloxiran-2-yl)oct-1-en-4,6-diyn-3-ol
• SMILES (Canonical): C=CCCCCCC1C(O1)CC#CC#CC(C=C)O
• SMILES (Isomeric): C=CCCCCCC1C(O1)CC#CC#CC(C=C)O
• InChI: InChI=1S/C17H22O2/c1-3-5-6-7-10-13-16-17(19-16)14-11-8-9-12-15(18)4-2/h3-4,15-18H,1-2,5-7,10,13-14H2
• InChI Key: FTXZFRIHQNXZNH-UHFFFAOYSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂O₂
• Molecular Weight: 258.35 g/mol
• Exact Mass: 258.161979940 g/mol
• Topological Polar Surface Area (TPSA): 32.80 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 2.83
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 8

Synonyms

• 8-(3-hept-6-enyloxiran-2-yl)oct-1-en-4,6-diyn-3-ol
• 139163-34-1
• 8-[3-(hept-6-en-1-yl)oxiran-2-yl]oct-1-en-4,6-diyn-3-ol
• CHEBI:173844
• LMFA05000661
• 9,10-Epoxy-1,16-heptadecadiene-4,6-diyn-3-ol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9748	97.48%
Caco-2	-	0.5543	55.43%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Plasma membrane	0.5397	53.97%
OATP2B1 inhibitior	-	0.8586	85.86%
OATP1B1 inhibitior	+	0.8974	89.74%
OATP1B3 inhibitior	+	0.9468	94.68%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.9454	94.54%
P-glycoprotein inhibitior	-	0.9019	90.19%
P-glycoprotein substrate	-	0.8226	82.26%
CYP3A4 substrate	+	0.5297	52.97%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7342	73.42%
CYP3A4 inhibition	-	0.7860	78.60%
CYP2C9 inhibition	-	0.7334	73.34%
CYP2C19 inhibition	-	0.6476	64.76%
CYP2D6 inhibition	-	0.9400	94.00%
CYP1A2 inhibition	-	0.6087	60.87%
CYP2C8 inhibition	-	0.6848	68.48%
CYP inhibitory promiscuity	-	0.7705	77.05%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.6928	69.28%
Carcinogenicity (trinary)	Non-required	0.5633	56.33%
Eye corrosion	+	0.5934	59.34%
Eye irritation	-	0.9074	90.74%
Skin irritation	+	0.6939	69.39%
Skin corrosion	-	0.5236	52.36%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4149	41.49%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	-	0.6037	60.37%
skin sensitisation	+	0.7059	70.59%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	-	0.7444	74.44%
Mitochondrial toxicity	-	0.7125	71.25%
Nephrotoxicity	+	0.6121	61.21%
Acute Oral Toxicity (c)	III	0.7496	74.96%
Estrogen receptor binding	-	0.6434	64.34%
Androgen receptor binding	-	0.7571	75.71%
Thyroid receptor binding	+	0.6075	60.75%
Glucocorticoid receptor binding	+	0.7013	70.13%
Aromatase binding	-	0.5504	55.04%
PPAR gamma	+	0.6139	61.39%
Honey bee toxicity	-	0.6720	67.20%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5538	55.38%
Fish aquatic toxicity	-	0.3866	38.66%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.68%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.94%	96.09%
CHEMBL1829	O15379	Histone deacetylase 3	91.57%	95.00%
CHEMBL325	Q13547	Histone deacetylase 1	91.00%	95.92%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.60%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.07%	99.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	84.69%	97.29%
CHEMBL3401	O75469	Pregnane X receptor	82.77%	94.73%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	80.52%	95.58%
CHEMBL2581	P07339	Cathepsin D	80.02%	98.95%

Plants that contains it

• Panax ginseng

Cross-Links

• PubChem: 5317632
• NPASS: NPC214290
• LOTUS: LTS0026553
• wikiData: Q105001455