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

Details

• Internal ID: 45eff6aa-2409-403c-a073-9f36cc78d18b
• 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-hydroxybutanoate
• InChI: InChI=1S/C24H36O6/c1-16(2)14-21-23(27)20(24(28)30-21)11-7-10-17(3)8-6-9-18(4)12-13-29-22(26)15-19(5)25/h8,11-12,14,19,21,23,25,27H,6-7,9-10,13,15H2,1-5H3
• InChI Key: DXDOQWITBDCYOY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₆O₆
• Molecular Weight: 420.50 g/mol
• Exact Mass: 420.25118886 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 3.93
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9345	93.45%
Caco-2	-	0.6425	64.25%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8350	83.50%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8960	89.60%
OATP1B3 inhibitior	+	0.9515	95.15%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6292	62.92%
BSEP inhibitior	+	0.8869	88.69%
P-glycoprotein inhibitior	+	0.6340	63.40%
P-glycoprotein substrate	-	0.7203	72.03%
CYP3A4 substrate	+	0.6033	60.33%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8966	89.66%
CYP3A4 inhibition	-	0.6193	61.93%
CYP2C9 inhibition	-	0.7845	78.45%
CYP2C19 inhibition	-	0.7794	77.94%
CYP2D6 inhibition	-	0.8993	89.93%
CYP1A2 inhibition	-	0.6396	63.96%
CYP2C8 inhibition	-	0.7686	76.86%
CYP inhibitory promiscuity	-	0.9126	91.26%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9328	93.28%
Carcinogenicity (trinary)	Non-required	0.6680	66.80%
Eye corrosion	-	0.9841	98.41%
Eye irritation	-	0.9231	92.31%
Skin irritation	-	0.5289	52.89%
Skin corrosion	-	0.9601	96.01%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5331	53.31%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.5306	53.06%
skin sensitisation	-	0.8908	89.08%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.5963	59.63%
Acute Oral Toxicity (c)	III	0.4764	47.64%
Estrogen receptor binding	-	0.5708	57.08%
Androgen receptor binding	-	0.5212	52.12%
Thyroid receptor binding	+	0.5345	53.45%
Glucocorticoid receptor binding	-	0.4645	46.45%
Aromatase binding	-	0.4840	48.40%
PPAR gamma	-	0.5090	50.90%
Honey bee toxicity	-	0.7175	71.75%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9726	97.26%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.76%	85.14%
CHEMBL2581	P07339	Cathepsin D	93.22%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.19%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.18%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.01%	95.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.94%	96.47%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.58%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	86.37%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.60%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.10%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	83.14%	91.19%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.05%	99.23%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.06%	97.25%

Plants that contains it

• Salix cheilophila

Cross-Links

• PubChem: 162944093
• LOTUS: LTS0190328
• wikiData: Q104990945