Panaxjapyne C

Details

• Internal ID: bf678333-9906-416e-9e03-1907173d02eb
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
• IUPAC Name: (3S,9S,10S)-heptadec-16-en-4,6-diyne-3,9,10-triol
• InChI: InChI=1S/C17H26O3/c1-3-5-6-7-10-13-16(19)17(20)14-11-8-9-12-15(18)4-2/h3,15-20H,1,4-7,10,13-14H2,2H3/t15-,16-,17-/m0/s1
• InChI Key: ZMNJVEQNPDFORU-ULQDDVLXSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₆O₃
• Molecular Weight: 278.40 g/mol
• Exact Mass: 278.18819469 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 2.01
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 9

Synonyms

• RefChem:169827
• (3S,9S,10S)-heptadec-16-en-4,6-diyne-3,9,10-triol
• CHEBI:67996
• Q27136479

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9394	93.94%
Caco-2	-	0.6171	61.71%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6588	65.88%
OATP2B1 inhibitior	-	0.8531	85.31%
OATP1B1 inhibitior	+	0.9024	90.24%
OATP1B3 inhibitior	+	0.9431	94.31%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8536	85.36%
P-glycoprotein inhibitior	-	0.9305	93.05%
P-glycoprotein substrate	-	0.7806	78.06%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.7980	79.80%
CYP2D6 substrate	-	0.7498	74.98%
CYP3A4 inhibition	-	0.8338	83.38%
CYP2C9 inhibition	-	0.7993	79.93%
CYP2C19 inhibition	-	0.8024	80.24%
CYP2D6 inhibition	-	0.9204	92.04%
CYP1A2 inhibition	-	0.6559	65.59%
CYP2C8 inhibition	-	0.8210	82.10%
CYP inhibitory promiscuity	-	0.8480	84.80%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.6800	68.00%
Carcinogenicity (trinary)	Non-required	0.6571	65.71%
Eye corrosion	-	0.6794	67.94%
Eye irritation	-	0.8674	86.74%
Skin irritation	-	0.6286	62.86%
Skin corrosion	-	0.7971	79.71%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3641	36.41%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	+	0.5284	52.84%
skin sensitisation	+	0.6254	62.54%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	-	0.9182	91.82%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.5984	59.84%
Acute Oral Toxicity (c)	III	0.4624	46.24%
Estrogen receptor binding	+	0.6048	60.48%
Androgen receptor binding	-	0.6306	63.06%
Thyroid receptor binding	+	0.6272	62.72%
Glucocorticoid receptor binding	+	0.6992	69.92%
Aromatase binding	+	0.5694	56.94%
PPAR gamma	+	0.7021	70.21%
Honey bee toxicity	-	0.8436	84.36%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.5338	53.38%
Fish aquatic toxicity	+	0.7782	77.82%

Targets

Proven Targets:

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	94.23%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.70%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.50%	99.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	87.34%	97.29%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	87.26%	92.86%
CHEMBL2885	P07451	Carbonic anhydrase III	84.01%	87.45%
CHEMBL221	P23219	Cyclooxygenase-1	83.96%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.52%	94.45%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.73%	96.47%
CHEMBL3837	P07711	Cathepsin L	82.26%	96.61%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.23%	97.21%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.19%	91.11%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.12%	89.34%

Plants that contains it

• Panax japonicus

Cross-Links

• PubChem: 52952433
• NPASS: NPC180330
• LOTUS: LTS0001192
• wikiData: Q27136479