Erythrolic acid C

Details

• Internal ID: d066da64-3482-428e-970f-38f6ca10c105
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: 4-hydroxy-3-[(2E,6E,10S)-10-hydroxy-3,7-dimethyl-10-[(2R)-2-methyl-5-oxooxolan-2-yl]deca-2,6-dienyl]benzoic acid
• InChI: InChI=1S/C24H32O6/c1-16(7-9-18-15-19(23(28)29)10-11-20(18)25)5-4-6-17(2)8-12-21(26)24(3)14-13-22(27)30-24/h6-7,10-11,15,21,25-26H,4-5,8-9,12-14H2,1-3H3,(H,28,29)/b16-7+,17-6+/t21-,24+/m0/s1
• InChI Key: YRNRZLZDGLUALE-GWGVGFAESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₂O₆
• Molecular Weight: 416.50 g/mol
• Exact Mass: 416.21988874 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 4.54
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9807	98.07%
Caco-2	-	0.7547	75.47%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7723	77.23%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8943	89.43%
OATP1B3 inhibitior	+	0.8646	86.46%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.8097	80.97%
P-glycoprotein inhibitior	+	0.5759	57.59%
P-glycoprotein substrate	-	0.6495	64.95%
CYP3A4 substrate	+	0.5859	58.59%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8553	85.53%
CYP3A4 inhibition	+	0.5875	58.75%
CYP2C9 inhibition	-	0.7328	73.28%
CYP2C19 inhibition	-	0.6001	60.01%
CYP2D6 inhibition	-	0.9043	90.43%
CYP1A2 inhibition	+	0.5358	53.58%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	-	0.7852	78.52%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8128	81.28%
Carcinogenicity (trinary)	Non-required	0.5901	59.01%
Eye corrosion	-	0.9923	99.23%
Eye irritation	-	0.9232	92.32%
Skin irritation	-	0.5735	57.35%
Skin corrosion	-	0.9332	93.32%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6017	60.17%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.6101	61.01%
skin sensitisation	-	0.7733	77.33%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.7022	70.22%
Acute Oral Toxicity (c)	III	0.3528	35.28%
Estrogen receptor binding	+	0.6032	60.32%
Androgen receptor binding	+	0.5527	55.27%
Thyroid receptor binding	+	0.6389	63.89%
Glucocorticoid receptor binding	+	0.8048	80.48%
Aromatase binding	+	0.6704	67.04%
PPAR gamma	+	0.6692	66.92%
Honey bee toxicity	-	0.8600	86.00%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	+	0.9966	99.66%

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	99.16%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.41%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.66%	86.33%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	91.68%	93.40%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.61%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.46%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.32%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.43%	96.09%
CHEMBL340	P08684	Cytochrome P450 3A4	87.14%	91.19%
CHEMBL3192	Q9BY41	Histone deacetylase 8	86.55%	93.99%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.17%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.16%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	85.06%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.86%	94.45%
CHEMBL4208	P20618	Proteasome component C5	82.06%	90.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.66%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 57379059
• LOTUS: LTS0001551
• wikiData: Q77565392