4-[16-(3-Carboxy-2-methylprop-2-enoyl)oxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-3-methyl-4-oxobut-2-enoic acid

Details

• Internal ID: b895552a-8131-4b82-a67b-6b9cb070133b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids
• IUPAC Name: 4-[16-(3-carboxy-2-methylprop-2-enoyl)oxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-3-methyl-4-oxobut-2-enoic acid
• InChI: InChI=1S/C30H42O8/c1-21(12-8-14-23(3)16-17-37-29(35)25(5)18-27(31)32)10-7-11-22(2)13-9-15-24(4)20-38-30(36)26(6)19-28(33)34/h11-12,15-16,18-19H,7-10,13-14,17,20H2,1-6H3,(H,31,32)(H,33,34)
• InChI Key: GUDPQPGYABLCEA-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₂O₈
• Molecular Weight: 530.60 g/mol
• Exact Mass: 530.28796829 g/mol
• Topological Polar Surface Area (TPSA): 127.00 Ų
• XlogP: 6.80
• Atomic LogP (AlogP): 6.26
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 17

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9243	92.43%
Caco-2	-	0.7425	74.25%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7587	75.87%
OATP2B1 inhibitior	-	0.7129	71.29%
OATP1B1 inhibitior	+	0.9264	92.64%
OATP1B3 inhibitior	+	0.9317	93.17%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9632	96.32%
P-glycoprotein inhibitior	+	0.8497	84.97%
P-glycoprotein substrate	-	0.9139	91.39%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	+	0.6150	61.50%
CYP2D6 substrate	-	0.9191	91.91%
CYP3A4 inhibition	-	0.8413	84.13%
CYP2C9 inhibition	-	0.8728	87.28%
CYP2C19 inhibition	-	0.8943	89.43%
CYP2D6 inhibition	-	0.8847	88.47%
CYP1A2 inhibition	-	0.8414	84.14%
CYP2C8 inhibition	-	0.7913	79.13%
CYP inhibitory promiscuity	-	0.9078	90.78%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6923	69.23%
Carcinogenicity (trinary)	Non-required	0.6733	67.33%
Eye corrosion	-	0.8128	81.28%
Eye irritation	-	0.9083	90.83%
Skin irritation	-	0.5615	56.15%
Skin corrosion	-	0.9877	98.77%
Ames mutagenesis	+	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6513	65.13%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.8004	80.04%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	-	0.9368	93.68%
Mitochondrial toxicity	-	0.7875	78.75%
Nephrotoxicity	+	0.7392	73.92%
Acute Oral Toxicity (c)	III	0.6313	63.13%
Estrogen receptor binding	+	0.7568	75.68%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	+	0.5448	54.48%
Glucocorticoid receptor binding	+	0.7508	75.08%
Aromatase binding	+	0.6340	63.40%
PPAR gamma	+	0.6477	64.77%
Honey bee toxicity	-	0.8554	85.54%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5855	58.55%
Fish aquatic toxicity	+	0.9920	99.20%

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	91.35%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.47%	99.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	87.31%	92.08%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.62%	94.45%
CHEMBL2581	P07339	Cathepsin D	83.73%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.89%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	81.43%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.02%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163064679
• LOTUS: LTS0099901
• wikiData: Q105020039