Erythrolic acid D

Details

• Internal ID: 182d20e6-e26a-40a6-8869-bf709ed6fb43
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives
• IUPAC Name: 3-[(2E,7Z)-9-carboxy-3,7-dimethylnona-2,7-dienyl]-4-hydroxybenzoic acid
• SMILES (Canonical): CC(=CCC1=C(C=CC(=C1)C(=O)O)O)CCCC(=CCC(=O)O)C
• SMILES (Isomeric): C/C(=C\CC1=C(C=CC(=C1)C(=O)O)O)/CCC/C(=C\CC(=O)O)/C
• InChI: InChI=1S/C19H24O5/c1-13(4-3-5-14(2)7-11-18(21)22)6-8-15-12-16(19(23)24)9-10-17(15)20/h6-7,9-10,12,20H,3-5,8,11H2,1-2H3,(H,21,22)(H,23,24)/b13-6+,14-7-
• InChI Key: JJTONVAWZIGUCY-JFCLYLFASA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₄O₅
• Molecular Weight: 332.40 g/mol
• Exact Mass: 332.16237386 g/mol
• Topological Polar Surface Area (TPSA): 94.80 Ų
• XlogP: 4.50
• Atomic LogP (AlogP): 4.17
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9923	99.23%
Caco-2	-	0.5605	56.05%
Blood Brain Barrier	-	0.7145	71.45%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.9047	90.47%
OATP2B1 inhibitior	-	0.8560	85.60%
OATP1B1 inhibitior	+	0.9243	92.43%
OATP1B3 inhibitior	+	0.9264	92.64%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.5534	55.34%
P-glycoprotein inhibitior	-	0.7220	72.20%
P-glycoprotein substrate	-	0.8886	88.86%
CYP3A4 substrate	-	0.6218	62.18%
CYP2C9 substrate	-	0.8151	81.51%
CYP2D6 substrate	-	0.8712	87.12%
CYP3A4 inhibition	-	0.6230	62.30%
CYP2C9 inhibition	-	0.8572	85.72%
CYP2C19 inhibition	-	0.7853	78.53%
CYP2D6 inhibition	-	0.8187	81.87%
CYP1A2 inhibition	-	0.6489	64.89%
CYP2C8 inhibition	+	0.4803	48.03%
CYP inhibitory promiscuity	-	0.9093	90.93%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7455	74.55%
Carcinogenicity (trinary)	Non-required	0.7353	73.53%
Eye corrosion	-	0.9906	99.06%
Eye irritation	-	0.6029	60.29%
Skin irritation	-	0.7000	70.00%
Skin corrosion	-	0.9525	95.25%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4373	43.73%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	+	0.5401	54.01%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.7073	70.73%
Acute Oral Toxicity (c)	III	0.6171	61.71%
Estrogen receptor binding	+	0.7189	71.89%
Androgen receptor binding	+	0.5467	54.67%
Thyroid receptor binding	+	0.6479	64.79%
Glucocorticoid receptor binding	+	0.6641	66.41%
Aromatase binding	+	0.5389	53.89%
PPAR gamma	+	0.8226	82.26%
Honey bee toxicity	-	0.9665	96.65%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.8400	84.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	96.72%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.29%	99.17%
CHEMBL2581	P07339	Cathepsin D	92.30%	98.95%
CHEMBL3194	P02766	Transthyretin	92.07%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.58%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	90.87%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.79%	95.56%
CHEMBL4208	P20618	Proteasome component C5	85.85%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.88%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.28%	96.00%

Plants that contains it

• Campomanesia lineatifolia

Cross-Links

• PubChem: 57379060
• LOTUS: LTS0041060
• wikiData: Q105237193