methyl 6-methyl-2-(4-methylpent-3-enyl)-9-(5-oxo-2H-furan-3-yl)nona-2,6-dienoate

Details

• Internal ID: c8f007cb-7bc8-4176-b288-29bec7727278
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
• IUPAC Name: methyl 6-methyl-2-(4-methylpent-3-enyl)-9-(5-oxo-2H-furan-3-yl)nona-2,6-dienoate
• InChI: InChI=1S/C21H30O4/c1-16(2)8-5-12-19(21(23)24-4)13-7-10-17(3)9-6-11-18-14-20(22)25-15-18/h8-9,13-14H,5-7,10-12,15H2,1-4H3
• InChI Key: PKZZHBFERJZKSI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₀O₄
• Molecular Weight: 346.50 g/mol
• Exact Mass: 346.21440943 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 4.82
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9847	98.47%
Caco-2	+	0.7447	74.47%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6989	69.89%
OATP2B1 inhibitior	-	0.8576	85.76%
OATP1B1 inhibitior	+	0.9043	90.43%
OATP1B3 inhibitior	+	0.9404	94.04%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.9484	94.84%
P-glycoprotein inhibitior	+	0.7340	73.40%
P-glycoprotein substrate	-	0.7100	71.00%
CYP3A4 substrate	+	0.5786	57.86%
CYP2C9 substrate	+	0.5981	59.81%
CYP2D6 substrate	-	0.9126	91.26%
CYP3A4 inhibition	-	0.8105	81.05%
CYP2C9 inhibition	-	0.6751	67.51%
CYP2C19 inhibition	-	0.7452	74.52%
CYP2D6 inhibition	-	0.8542	85.42%
CYP1A2 inhibition	-	0.5661	56.61%
CYP2C8 inhibition	-	0.8129	81.29%
CYP inhibitory promiscuity	-	0.8289	82.89%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8628	86.28%
Carcinogenicity (trinary)	Non-required	0.6978	69.78%
Eye corrosion	-	0.9315	93.15%
Eye irritation	-	0.6809	68.09%
Skin irritation	-	0.6436	64.36%
Skin corrosion	-	0.9710	97.10%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6847	68.47%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.8045	80.45%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	-	0.7333	73.33%
Mitochondrial toxicity	-	0.7125	71.25%
Nephrotoxicity	+	0.6690	66.90%
Acute Oral Toxicity (c)	III	0.6884	68.84%
Estrogen receptor binding	-	0.6128	61.28%
Androgen receptor binding	-	0.6042	60.42%
Thyroid receptor binding	+	0.5552	55.52%
Glucocorticoid receptor binding	-	0.4726	47.26%
Aromatase binding	-	0.6172	61.72%
PPAR gamma	+	0.7500	75.00%
Honey bee toxicity	-	0.7750	77.50%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9918	99.18%

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	98.65%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.35%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.94%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.86%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.85%	94.45%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	90.70%	92.08%
CHEMBL3401	O75469	Pregnane X receptor	89.25%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.91%	99.17%
CHEMBL255	P29275	Adenosine A2b receptor	88.02%	98.59%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	85.43%	85.30%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.40%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.13%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.67%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163042193
• LOTUS: LTS0243323
• wikiData: Q105210779