2-[10-[6-(2-Hydroxypropan-2-yl)-2-oxooxan-3-ylidene]-3,7-dimethyldeca-2,6-dienyl]-6-methylcyclohexa-2,5-diene-1,4-dione

Details

• Internal ID: e65bd44b-71d9-44d2-b14e-dc85e069757f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
• IUPAC Name: 2-[10-[6-(2-hydroxypropan-2-yl)-2-oxooxan-3-ylidene]-3,7-dimethyldeca-2,6-dienyl]-6-methylcyclohexa-2,5-diene-1,4-dione
• InChI: InChI=1S/C27H36O5/c1-18(10-7-11-21-14-15-24(27(4,5)31)32-26(21)30)8-6-9-19(2)12-13-22-17-23(28)16-20(3)25(22)29/h8,11-12,16-17,24,31H,6-7,9-10,13-15H2,1-5H3
• InChI Key: TUABVOVSYMCRNZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₆O₅
• Molecular Weight: 440.60 g/mol
• Exact Mass: 440.25627424 g/mol
• Topological Polar Surface Area (TPSA): 80.70 Ų
• XlogP: 5.10
• Atomic LogP (AlogP): 5.26
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9411	94.11%
Caco-2	-	0.6139	61.39%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8773	87.73%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8888	88.88%
OATP1B3 inhibitior	-	0.2127	21.27%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.9614	96.14%
P-glycoprotein inhibitior	+	0.8211	82.11%
P-glycoprotein substrate	-	0.6968	69.68%
CYP3A4 substrate	+	0.6410	64.10%
CYP2C9 substrate	-	0.7919	79.19%
CYP2D6 substrate	-	0.9058	90.58%
CYP3A4 inhibition	-	0.7633	76.33%
CYP2C9 inhibition	-	0.8879	88.79%
CYP2C19 inhibition	-	0.8349	83.49%
CYP2D6 inhibition	-	0.9320	93.20%
CYP1A2 inhibition	-	0.9051	90.51%
CYP2C8 inhibition	-	0.6997	69.97%
CYP inhibitory promiscuity	-	0.9333	93.33%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9528	95.28%
Carcinogenicity (trinary)	Non-required	0.7340	73.40%
Eye corrosion	-	0.9916	99.16%
Eye irritation	-	0.9502	95.02%
Skin irritation	-	0.5366	53.66%
Skin corrosion	-	0.9463	94.63%
Ames mutagenesis	-	0.6719	67.19%
Human Ether-a-go-go-Related Gene inhibition	+	0.7815	78.15%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	+	0.5552	55.52%
skin sensitisation	-	0.6833	68.33%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.8363	83.63%
Acute Oral Toxicity (c)	III	0.6270	62.70%
Estrogen receptor binding	+	0.6938	69.38%
Androgen receptor binding	+	0.5635	56.35%
Thyroid receptor binding	+	0.5286	52.86%
Glucocorticoid receptor binding	+	0.7448	74.48%
Aromatase binding	+	0.5848	58.48%
PPAR gamma	+	0.6962	69.62%
Honey bee toxicity	-	0.8510	85.10%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9890	98.90%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3401	O75469	Pregnane X receptor	94.55%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.48%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.96%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.81%	97.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.57%	99.23%
CHEMBL2581	P07339	Cathepsin D	89.36%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.21%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.08%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.04%	97.09%
CHEMBL5103	Q969S8	Histone deacetylase 10	82.80%	90.08%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.31%	89.34%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162996881
• LOTUS: LTS0104081
• wikiData: Q105264629