Wyethic acid

Details

• Internal ID: 637640f9-a5fb-4812-8275-f8437dddf8fd
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids
• IUPAC Name: (2Z,6E)-2-[(E)-5-hydroxy-4-methylpent-3-enyl]-6,10-dimethylundeca-2,6,10-trienoic acid
• SMILES (Canonical): CC(=C)CCC=C(C)CCC=C(CCC=C(C)CO)C(=O)O
• SMILES (Isomeric): CC(=C)CC/C=C(\C)/CC/C=C(/CC/C=C(\C)/CO)\C(=O)O
• InChI: InChI=1S/C19H30O3/c1-15(2)8-5-9-16(3)10-6-12-18(19(21)22)13-7-11-17(4)14-20/h9,11-12,20H,1,5-8,10,13-14H2,2-4H3,(H,21,22)/b16-9+,17-11+,18-12-
• InChI Key: VAKQGTFWSDSTRI-YXPYYMPNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₀O₃
• Molecular Weight: 306.40 g/mol
• Exact Mass: 306.21949481 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 5.10
• Atomic LogP (AlogP): 4.80
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9751	97.51%
Caco-2	+	0.5705	57.05%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6355	63.55%
OATP2B1 inhibitior	-	0.8541	85.41%
OATP1B1 inhibitior	+	0.8967	89.67%
OATP1B3 inhibitior	+	0.9153	91.53%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.7352	73.52%
BSEP inhibitior	+	0.7427	74.27%
P-glycoprotein inhibitior	-	0.7752	77.52%
P-glycoprotein substrate	-	0.9247	92.47%
CYP3A4 substrate	-	0.5417	54.17%
CYP2C9 substrate	-	0.5754	57.54%
CYP2D6 substrate	-	0.9111	91.11%
CYP3A4 inhibition	-	0.7064	70.64%
CYP2C9 inhibition	-	0.7724	77.24%
CYP2C19 inhibition	-	0.8780	87.80%
CYP2D6 inhibition	-	0.8868	88.68%
CYP1A2 inhibition	-	0.7664	76.64%
CYP2C8 inhibition	-	0.9238	92.38%
CYP inhibitory promiscuity	-	0.8549	85.49%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7123	71.23%
Carcinogenicity (trinary)	Non-required	0.6904	69.04%
Eye corrosion	-	0.7791	77.91%
Eye irritation	+	0.7404	74.04%
Skin irritation	-	0.6590	65.90%
Skin corrosion	-	0.9814	98.14%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5885	58.85%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.7500	75.00%
skin sensitisation	-	0.5799	57.99%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	-	0.8889	88.89%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	+	0.6447	64.47%
Acute Oral Toxicity (c)	IV	0.5638	56.38%
Estrogen receptor binding	-	0.7148	71.48%
Androgen receptor binding	-	0.6888	68.88%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.5886	58.86%
Aromatase binding	-	0.5469	54.69%
PPAR gamma	+	0.8507	85.07%
Honey bee toxicity	-	0.9039	90.39%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.9923	99.23%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	89.83%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.76%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.65%	99.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	84.07%	92.08%

Plants that contains it

• Wyethia helenioides

Cross-Links

• PubChem: 163184470
• LOTUS: LTS0187847
• wikiData: Q105282818