(E)-30-methyl-28-oxodotriacont-29-enoic acid

Details

• Internal ID: 8e0983cd-a954-4a3f-930c-8655246c7c95
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Very long-chain fatty acids
• IUPAC Name: (E)-30-methyl-28-oxodotriacont-29-enoic acid
• SMILES (Canonical): CCC(=CC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O)C
• SMILES (Isomeric): CC/C(=C/C(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O)/C
• InChI: InChI=1S/C33H62O3/c1-3-31(2)30-32(34)28-26-24-22-20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21-23-25-27-29-33(35)36/h30H,3-29H2,1-2H3,(H,35,36)/b31-30+
• InChI Key: WSXDHGDJDNUMIM-NVQSTNCTSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₆₂O₃
• Molecular Weight: 506.80 g/mol
• Exact Mass: 506.46989584 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 13.90
• Atomic LogP (AlogP): 11.14
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 29

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9830	98.30%
Caco-2	-	0.6509	65.09%
Blood Brain Barrier	+	0.6185	61.85%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.8169	81.69%
OATP2B1 inhibitior	-	0.8527	85.27%
OATP1B1 inhibitior	+	0.9057	90.57%
OATP1B3 inhibitior	+	0.9208	92.08%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.8313	83.13%
P-glycoprotein inhibitior	-	0.5093	50.93%
P-glycoprotein substrate	-	0.9209	92.09%
CYP3A4 substrate	-	0.6259	62.59%
CYP2C9 substrate	-	0.7314	73.14%
CYP2D6 substrate	-	0.9062	90.62%
CYP3A4 inhibition	-	0.8262	82.62%
CYP2C9 inhibition	-	0.8843	88.43%
CYP2C19 inhibition	-	0.9195	91.95%
CYP2D6 inhibition	-	0.9227	92.27%
CYP1A2 inhibition	-	0.7356	73.56%
CYP2C8 inhibition	-	0.9212	92.12%
CYP inhibitory promiscuity	-	0.9015	90.15%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7515	75.15%
Carcinogenicity (trinary)	Non-required	0.6323	63.23%
Eye corrosion	-	0.7390	73.90%
Eye irritation	+	0.6112	61.12%
Skin irritation	-	0.6393	63.93%
Skin corrosion	-	0.9477	94.77%
Ames mutagenesis	-	0.9100	91.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4263	42.63%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	-	0.5875	58.75%
skin sensitisation	+	0.6286	62.86%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	-	0.8026	80.26%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.6796	67.96%
Acute Oral Toxicity (c)	III	0.4475	44.75%
Estrogen receptor binding	+	0.6447	64.47%
Androgen receptor binding	-	0.7956	79.56%
Thyroid receptor binding	-	0.5134	51.34%
Glucocorticoid receptor binding	-	0.5293	52.93%
Aromatase binding	-	0.5864	58.64%
PPAR gamma	+	0.6451	64.51%
Honey bee toxicity	-	0.9815	98.15%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.9594	95.94%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	94.30%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.87%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.46%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.52%	91.11%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.38%	96.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.29%	97.21%

Plants that contains it

• Tridax procumbens

Cross-Links

• PubChem: 13991175
• LOTUS: LTS0176833
• wikiData: Q105312191