(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenoic acid

Details

• Internal ID: 88572900-41a2-4802-8b1e-3d6c0d206c4e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenoic acid
• SMILES (Canonical): CC(=CC=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C(=O)O)C)C)C
• SMILES (Isomeric): CC(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C(=O)O)/C)/C)C
• InChI: InChI=1S/C30H38O2/c1-24(2)14-10-17-27(5)20-11-18-25(3)15-8-9-16-26(4)19-12-21-28(6)22-13-23-29(7)30(31)32/h8-23H,1-7H3,(H,31,32)/b9-8+,17-10+,18-11+,19-12+,22-13+,25-15+,26-16+,27-20+,28-21+,29-23+
• InChI Key: FUIUCBAOBOEADA-ZPZIOZIESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₈O₂
• Molecular Weight: 430.60 g/mol
• Exact Mass: 430.287180451 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 10.50
• Atomic LogP (AlogP): 8.55
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 11

Synonyms

• CHEBI:139179
• C21768
• (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenoic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9937	99.37%
Caco-2	+	0.5478	54.78%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6301	63.01%
OATP2B1 inhibitior	-	0.8587	85.87%
OATP1B1 inhibitior	+	0.8762	87.62%
OATP1B3 inhibitior	+	0.9491	94.91%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.9915	99.15%
P-glycoprotein inhibitior	+	0.7059	70.59%
P-glycoprotein substrate	-	0.9632	96.32%
CYP3A4 substrate	-	0.5895	58.95%
CYP2C9 substrate	-	0.5839	58.39%
CYP2D6 substrate	-	0.9152	91.52%
CYP3A4 inhibition	-	0.9478	94.78%
CYP2C9 inhibition	-	0.8736	87.36%
CYP2C19 inhibition	-	0.9602	96.02%
CYP2D6 inhibition	-	0.9498	94.98%
CYP1A2 inhibition	-	0.9700	97.00%
CYP2C8 inhibition	-	0.9698	96.98%
CYP inhibitory promiscuity	-	0.9298	92.98%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.6742	67.42%
Carcinogenicity (trinary)	Non-required	0.6938	69.38%
Eye corrosion	+	0.9683	96.83%
Eye irritation	-	0.5909	59.09%
Skin irritation	+	0.8373	83.73%
Skin corrosion	+	0.8485	84.85%
Ames mutagenesis	-	0.5891	58.91%
Human Ether-a-go-go-Related Gene inhibition	+	0.6873	68.73%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.6595	65.95%
skin sensitisation	+	0.6128	61.28%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	-	0.9014	90.14%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	+	0.7019	70.19%
Acute Oral Toxicity (c)	III	0.8359	83.59%
Estrogen receptor binding	+	0.8890	88.90%
Androgen receptor binding	-	0.6977	69.77%
Thyroid receptor binding	+	0.7007	70.07%
Glucocorticoid receptor binding	+	0.7283	72.83%
Aromatase binding	+	0.6459	64.59%
PPAR gamma	+	0.7970	79.70%
Honey bee toxicity	-	0.9312	93.12%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.8180	81.80%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	91.89%	83.82%
CHEMBL2581	P07339	Cathepsin D	82.63%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.01%	96.09%
CHEMBL2061	P19793	Retinoid X receptor alpha	81.32%	91.67%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.70%	95.50%

Plants that contains it

• Citrus trifoliata
• Pogostemon cablin
• Scrophularia ningpoensis

Cross-Links

• PubChem: 71533522
• NPASS: NPC236788