2-(6-Acetyloxy-4-methylhex-4-enylidene)-6,10-dimethylundeca-5,9-dienoic acid

Details

• Internal ID: ce40d13a-b1de-4cc5-9af2-f06f0691c93d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids
• IUPAC Name: 2-(6-acetyloxy-4-methylhex-4-enylidene)-6,10-dimethylundeca-5,9-dienoic acid
• SMILES (Canonical): CC(=CCCC(=CCCC(=CCCC(=CCOC(=O)C)C)C(=O)O)C)C
• SMILES (Isomeric): CC(=CCCC(=CCCC(=CCCC(=CCOC(=O)C)C)C(=O)O)C)C
• InChI: InChI=1S/C22H34O4/c1-17(2)9-6-10-18(3)11-7-13-21(22(24)25)14-8-12-19(4)15-16-26-20(5)23/h9,11,14-15H,6-8,10,12-13,16H2,1-5H3,(H,24,25)
• InChI Key: VJGVQGIETYWOJI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₄O₄
• Molecular Weight: 362.50 g/mol
• Exact Mass: 362.24570956 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 5.90
• Atomic LogP (AlogP): 5.76
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9677	96.77%
Caco-2	+	0.5504	55.04%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8184	81.84%
OATP2B1 inhibitior	-	0.8548	85.48%
OATP1B1 inhibitior	+	0.9170	91.70%
OATP1B3 inhibitior	+	0.9000	90.00%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.9042	90.42%
P-glycoprotein inhibitior	-	0.4929	49.29%
P-glycoprotein substrate	-	0.9508	95.08%
CYP3A4 substrate	-	0.5243	52.43%
CYP2C9 substrate	-	0.5646	56.46%
CYP2D6 substrate	-	0.9147	91.47%
CYP3A4 inhibition	-	0.8085	80.85%
CYP2C9 inhibition	-	0.7037	70.37%
CYP2C19 inhibition	-	0.8775	87.75%
CYP2D6 inhibition	-	0.9089	90.89%
CYP1A2 inhibition	-	0.8024	80.24%
CYP2C8 inhibition	-	0.9182	91.82%
CYP inhibitory promiscuity	-	0.8538	85.38%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7123	71.23%
Carcinogenicity (trinary)	Non-required	0.6629	66.29%
Eye corrosion	-	0.8412	84.12%
Eye irritation	-	0.6100	61.00%
Skin irritation	-	0.5685	56.85%
Skin corrosion	-	0.9894	98.94%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5599	55.99%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	+	0.4901	49.01%
Respiratory toxicity	-	0.7889	78.89%
Reproductive toxicity	-	0.8087	80.87%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	+	0.6930	69.30%
Acute Oral Toxicity (c)	IV	0.5801	58.01%
Estrogen receptor binding	-	0.6336	63.36%
Androgen receptor binding	-	0.6183	61.83%
Thyroid receptor binding	+	0.5999	59.99%
Glucocorticoid receptor binding	-	0.6811	68.11%
Aromatase binding	+	0.5954	59.54%
PPAR gamma	+	0.6628	66.28%
Honey bee toxicity	-	0.8845	88.45%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6655	66.55%
Fish aquatic toxicity	+	0.9970	99.70%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	92.83%	92.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.37%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.35%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.10%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	81.54%	94.73%
CHEMBL340	P08684	Cytochrome P450 3A4	81.29%	91.19%

Plants that contains it

• Mikania congesta

Cross-Links

• PubChem: 162897764
• LOTUS: LTS0230862
• wikiData: Q105287245