Gymnasterkoreayne E

Details

• Internal ID: c87c3ec9-c867-4689-8eaa-0c706fcde0c8
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
• IUPAC Name: (2S,3R,8S,9E)-heptadeca-9,16-dien-4,6-diyne-2,3,8-triol
• SMILES (Canonical): CC(C(C#CC#CC(C=CCCCCCC=C)O)O)O
• SMILES (Isomeric): C[C@@H]([C@@H](C#CC#C[C@H](/C=C/CCCCCC=C)O)O)O
• InChI: InChI=1S/C17H24O3/c1-3-4-5-6-7-8-9-12-16(19)13-10-11-14-17(20)15(2)18/h3,9,12,15-20H,1,4-8H2,2H3/b12-9+/t15-,16-,17+/m0/s1
• InChI Key: BEZRAMBFCSSHHE-MTQUPGJJSA-N
• Popularity: 2 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: 2.80
• Atomic LogP (AlogP): 1.79
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 8

Synonyms

• CHEMBL501416
• BDBM50379282

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8836	88.36%
Caco-2	-	0.5405	54.05%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.6563	65.63%
OATP2B1 inhibitior	-	0.8560	85.60%
OATP1B1 inhibitior	+	0.8710	87.10%
OATP1B3 inhibitior	+	0.9560	95.60%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9518	95.18%
P-glycoprotein inhibitior	-	0.9355	93.55%
P-glycoprotein substrate	-	0.8571	85.71%
CYP3A4 substrate	-	0.5386	53.86%
CYP2C9 substrate	-	0.6070	60.70%
CYP2D6 substrate	-	0.7637	76.37%
CYP3A4 inhibition	-	0.8529	85.29%
CYP2C9 inhibition	-	0.7324	73.24%
CYP2C19 inhibition	-	0.8122	81.22%
CYP2D6 inhibition	-	0.9287	92.87%
CYP1A2 inhibition	-	0.7365	73.65%
CYP2C8 inhibition	-	0.8635	86.35%
CYP inhibitory promiscuity	-	0.7717	77.17%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6223	62.23%
Carcinogenicity (trinary)	Non-required	0.6372	63.72%
Eye corrosion	+	0.6569	65.69%
Eye irritation	-	0.9265	92.65%
Skin irritation	-	0.5531	55.31%
Skin corrosion	-	0.7055	70.55%
Ames mutagenesis	-	0.7883	78.83%
Human Ether-a-go-go-Related Gene inhibition	+	0.6416	64.16%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.6591	65.91%
skin sensitisation	+	0.6863	68.63%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	-	0.8692	86.92%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	+	0.5541	55.41%
Acute Oral Toxicity (c)	III	0.7218	72.18%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	-	0.6776	67.76%
Thyroid receptor binding	+	0.6097	60.97%
Glucocorticoid receptor binding	+	0.7652	76.52%
Aromatase binding	+	0.5565	55.65%
PPAR gamma	+	0.6971	69.71%
Honey bee toxicity	-	0.7965	79.65%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.8508	85.08%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.31%	98.95%
CHEMBL1829	O15379	Histone deacetylase 3	92.75%	95.00%
CHEMBL2885	P07451	Carbonic anhydrase III	92.50%	87.45%
CHEMBL1937	Q92769	Histone deacetylase 2	92.02%	94.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.93%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.65%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.22%	91.11%
CHEMBL3192	Q9BY41	Histone deacetylase 8	88.06%	93.99%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	87.37%	97.29%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.03%	96.47%
CHEMBL325	Q13547	Histone deacetylase 1	86.01%	95.92%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	85.96%	95.17%
CHEMBL221	P23219	Cyclooxygenase-1	85.36%	90.17%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	82.26%	95.58%
CHEMBL5103	Q969S8	Histone deacetylase 10	81.31%	90.08%

Plants that contains it

• Aster koraiensis

Cross-Links

• PubChem: 44566958
• NPASS: NPC93639
• LOTUS: LTS0170695
• wikiData: Q105239641