[10-[4-Hydroxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]-3,7-dimethyldeca-2,6-dienyl] 3-methylpent-2-enoate

Details

• Internal ID: bf349bc0-fd33-49e9-9f91-0292dc49906f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
• IUPAC Name: [10-[4-hydroxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]-3,7-dimethyldeca-2,6-dienyl] 3-methylpent-2-enoate
• InChI: InChI=1S/C26H38O5/c1-7-19(4)17-24(27)30-15-14-21(6)11-8-10-20(5)12-9-13-22-25(28)23(16-18(2)3)31-26(22)29/h10,13-14,16-17,23,25,28H,7-9,11-12,15H2,1-6H3
• InChI Key: FMSCSIZLBXXAAZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₈O₅
• Molecular Weight: 430.60 g/mol
• Exact Mass: 430.27192431 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 6.30
• Atomic LogP (AlogP): 5.52
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9649	96.49%
Caco-2	+	0.5227	52.27%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.8178	81.78%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8873	88.73%
OATP1B3 inhibitior	+	0.9377	93.77%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	+	0.9108	91.08%
P-glycoprotein inhibitior	+	0.8371	83.71%
P-glycoprotein substrate	-	0.7203	72.03%
CYP3A4 substrate	+	0.6150	61.50%
CYP2C9 substrate	-	0.8106	81.06%
CYP2D6 substrate	-	0.8963	89.63%
CYP3A4 inhibition	-	0.5163	51.63%
CYP2C9 inhibition	-	0.5428	54.28%
CYP2C19 inhibition	-	0.5308	53.08%
CYP2D6 inhibition	-	0.8156	81.56%
CYP1A2 inhibition	+	0.5274	52.74%
CYP2C8 inhibition	-	0.6372	63.72%
CYP inhibitory promiscuity	-	0.7053	70.53%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6393	63.93%
Eye corrosion	-	0.9777	97.77%
Eye irritation	-	0.9346	93.46%
Skin irritation	-	0.5122	51.22%
Skin corrosion	-	0.9581	95.81%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6503	65.03%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.8396	83.96%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	-	0.6444	64.44%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	-	0.5594	55.94%
Acute Oral Toxicity (c)	III	0.6632	66.32%
Estrogen receptor binding	-	0.5164	51.64%
Androgen receptor binding	+	0.5890	58.90%
Thyroid receptor binding	+	0.5500	55.00%
Glucocorticoid receptor binding	+	0.6408	64.08%
Aromatase binding	+	0.5770	57.70%
PPAR gamma	+	0.6118	61.18%
Honey bee toxicity	-	0.7608	76.08%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9942	99.42%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	90.35%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.47%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.23%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.14%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	87.80%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.69%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.93%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.12%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.10%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.61%	89.00%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	81.42%	92.08%
CHEMBL340	P08684	Cytochrome P450 3A4	81.32%	91.19%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.99%	94.45%

Plants that contains it

• Salix cheilophila

Cross-Links

• PubChem: 162912203
• LOTUS: LTS0161705
• wikiData: Q104998017