3-Oxo-3-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy)propanoic acid

Details

• Internal ID: 38beaa0d-f615-4d35-9f48-4602d1302935
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids
• IUPAC Name: 3-oxo-3-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy)propanoic acid
• SMILES (Canonical): CC(=CCCC(=CCCC(=CCCC(=CCOC(=O)CC(=O)O)C)C)C)C
• SMILES (Isomeric): CC(=CCCC(=CCCC(=CCCC(=CCOC(=O)CC(=O)O)C)C)C)C
• InChI: InChI=1S/C23H36O4/c1-18(2)9-6-10-19(3)11-7-12-20(4)13-8-14-21(5)15-16-27-23(26)17-22(24)25/h9,11,13,15H,6-8,10,12,14,16-17H2,1-5H3,(H,24,25)
• InChI Key: IRJLVLJFWOLRKU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₆O₄
• Molecular Weight: 376.50 g/mol
• Exact Mass: 376.26135963 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 6.90
• Atomic LogP (AlogP): 6.15
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9739	97.39%
Caco-2	-	0.5238	52.38%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7879	78.79%
OATP2B1 inhibitior	-	0.8562	85.62%
OATP1B1 inhibitior	+	0.9420	94.20%
OATP1B3 inhibitior	+	0.9305	93.05%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.8882	88.82%
P-glycoprotein inhibitior	+	0.6764	67.64%
P-glycoprotein substrate	-	0.9350	93.50%
CYP3A4 substrate	-	0.5441	54.41%
CYP2C9 substrate	-	0.5790	57.90%
CYP2D6 substrate	-	0.8926	89.26%
CYP3A4 inhibition	-	0.7972	79.72%
CYP2C9 inhibition	-	0.8317	83.17%
CYP2C19 inhibition	-	0.8845	88.45%
CYP2D6 inhibition	-	0.9256	92.56%
CYP1A2 inhibition	-	0.8287	82.87%
CYP2C8 inhibition	-	0.9323	93.23%
CYP inhibitory promiscuity	-	0.9428	94.28%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6400	64.00%
Carcinogenicity (trinary)	Non-required	0.6801	68.01%
Eye corrosion	-	0.7838	78.38%
Eye irritation	-	0.6693	66.93%
Skin irritation	+	0.5606	56.06%
Skin corrosion	-	0.9718	97.18%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6740	67.40%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.5875	58.75%
skin sensitisation	-	0.7853	78.53%
Respiratory toxicity	-	0.8222	82.22%
Reproductive toxicity	-	0.9320	93.20%
Mitochondrial toxicity	-	0.9125	91.25%
Nephrotoxicity	+	0.6039	60.39%
Acute Oral Toxicity (c)	III	0.5301	53.01%
Estrogen receptor binding	-	0.5995	59.95%
Androgen receptor binding	-	0.8518	85.18%
Thyroid receptor binding	+	0.6772	67.72%
Glucocorticoid receptor binding	+	0.5383	53.83%
Aromatase binding	+	0.5632	56.32%
PPAR gamma	+	0.7180	71.80%
Honey bee toxicity	-	0.8937	89.37%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9833	98.33%

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	91.92%	96.09%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	91.85%	92.08%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.73%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	90.13%	90.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.01%	85.14%
CHEMBL2581	P07339	Cathepsin D	85.87%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	85.43%	91.19%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.86%	94.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.18%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.93%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	80.10%	94.73%

Plants that contains it

• Bellardia trixago

Cross-Links

• PubChem: 162878133
• LOTUS: LTS0268311
• wikiData: Q105118907