6-[11-(Furan-3-yl)-4,8-dimethylundeca-4,8-dienylidene]-2-methylhept-2-enedioic acid

Details

• Internal ID: c974760e-f762-46c3-953d-efe1ea5de420
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 6-[11-(furan-3-yl)-4,8-dimethylundeca-4,8-dienylidene]-2-methylhept-2-enedioic acid
• SMILES (Canonical): CC(=CCCC1=COC=C1)CCC=C(C)CCC=C(CCC=C(C)C(=O)O)C(=O)O
• SMILES (Isomeric): CC(=CCCC1=COC=C1)CCC=C(C)CCC=C(CCC=C(C)C(=O)O)C(=O)O
• InChI: InChI=1S/C25H34O5/c1-19(10-5-13-22-16-17-30-18-22)8-4-9-20(2)11-6-14-23(25(28)29)15-7-12-21(3)24(26)27/h9-10,12,14,16-18H,4-8,11,13,15H2,1-3H3,(H,26,27)(H,28,29)
• InChI Key: PDLLQHLQXNHVGF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₄O₅
• Molecular Weight: 414.50 g/mol
• Exact Mass: 414.24062418 g/mol
• Topological Polar Surface Area (TPSA): 87.70 Ų
• XlogP: 6.20
• Atomic LogP (AlogP): 6.49
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9593	95.93%
Caco-2	-	0.6649	66.49%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.6672	66.72%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7515	75.15%
OATP1B3 inhibitior	+	0.9079	90.79%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9435	94.35%
P-glycoprotein inhibitior	+	0.6065	60.65%
P-glycoprotein substrate	-	0.8596	85.96%
CYP3A4 substrate	+	0.5166	51.66%
CYP2C9 substrate	-	0.7818	78.18%
CYP2D6 substrate	-	0.9097	90.97%
CYP3A4 inhibition	-	0.5933	59.33%
CYP2C9 inhibition	-	0.6954	69.54%
CYP2C19 inhibition	-	0.7408	74.08%
CYP2D6 inhibition	-	0.8793	87.93%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	-	0.6526	65.26%
CYP inhibitory promiscuity	-	0.8108	81.08%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7928	79.28%
Carcinogenicity (trinary)	Non-required	0.6156	61.56%
Eye corrosion	-	0.9520	95.20%
Eye irritation	-	0.8483	84.83%
Skin irritation	-	0.7106	71.06%
Skin corrosion	-	0.9644	96.44%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5551	55.51%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.5802	58.02%
skin sensitisation	-	0.6955	69.55%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.5077	50.77%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.7532	75.32%
Acute Oral Toxicity (c)	III	0.6433	64.33%
Estrogen receptor binding	+	0.5754	57.54%
Androgen receptor binding	-	0.5157	51.57%
Thyroid receptor binding	+	0.6133	61.33%
Glucocorticoid receptor binding	+	0.6324	63.24%
Aromatase binding	-	0.5781	57.81%
PPAR gamma	+	0.7827	78.27%
Honey bee toxicity	-	0.9338	93.38%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.75%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	93.02%	94.73%
CHEMBL2039	P27338	Monoamine oxidase B	91.33%	92.51%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	91.09%	92.08%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.87%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.12%	99.17%
CHEMBL2581	P07339	Cathepsin D	90.03%	98.95%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.72%	93.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.68%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.32%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.36%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.05%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 85095831
• LOTUS: LTS0240337
• wikiData: Q105206588