Sterepinic acid A

Details

• Internal ID: 19c6e043-dc32-473e-9929-edd8a7b4f320
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
• IUPAC Name: (2S)-6-hydroxy-4-(hydroxymethyl)-2-(3-methylbut-2-enyl)hex-3-enoic acid
• InChI: InChI=1S/C12H20O4/c1-9(2)3-4-11(12(15)16)7-10(8-14)5-6-13/h3,7,11,13-14H,4-6,8H2,1-2H3,(H,15,16)/t11-/m0/s1
• InChI Key: ZUDTYSNAZMLEDK-NSHDSACASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₀O₄
• Molecular Weight: 228.28 g/mol
• Exact Mass: 228.13615911 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 1.34
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9357	93.57%
Caco-2	-	0.5226	52.26%
Blood Brain Barrier	+	0.5016	50.16%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.8085	80.85%
OATP2B1 inhibitior	-	0.8536	85.36%
OATP1B1 inhibitior	+	0.8982	89.82%
OATP1B3 inhibitior	+	0.9350	93.50%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.9393	93.93%
P-glycoprotein inhibitior	-	0.9826	98.26%
P-glycoprotein substrate	-	0.9404	94.04%
CYP3A4 substrate	-	0.5813	58.13%
CYP2C9 substrate	-	0.5473	54.73%
CYP2D6 substrate	-	0.8871	88.71%
CYP3A4 inhibition	-	0.9488	94.88%
CYP2C9 inhibition	-	0.8984	89.84%
CYP2C19 inhibition	-	0.9245	92.45%
CYP2D6 inhibition	-	0.9170	91.70%
CYP1A2 inhibition	-	0.8710	87.10%
CYP2C8 inhibition	-	0.9373	93.73%
CYP inhibitory promiscuity	-	0.9384	93.84%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.7400	74.00%
Carcinogenicity (trinary)	Non-required	0.7602	76.02%
Eye corrosion	-	0.7681	76.81%
Eye irritation	+	0.9547	95.47%
Skin irritation	-	0.7849	78.49%
Skin corrosion	-	0.9718	97.18%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6325	63.25%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.6648	66.48%
Respiratory toxicity	-	0.8333	83.33%
Reproductive toxicity	-	0.8988	89.88%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	+	0.6097	60.97%
Acute Oral Toxicity (c)	III	0.5357	53.57%
Estrogen receptor binding	-	0.6992	69.92%
Androgen receptor binding	-	0.7590	75.90%
Thyroid receptor binding	-	0.7687	76.87%
Glucocorticoid receptor binding	-	0.6064	60.64%
Aromatase binding	-	0.6551	65.51%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.8141	81.41%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	-	0.9300	93.00%
Fish aquatic toxicity	+	0.9049	90.49%

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	91.66%	96.09%
CHEMBL2581	P07339	Cathepsin D	89.81%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.31%	99.17%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	81.79%	97.43%
CHEMBL340	P08684	Cytochrome P450 3A4	81.24%	91.19%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.34%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684135
• LOTUS: LTS0107818
• wikiData: Q105383568