(9-hydroxy-6-methyl-3,10-dimethylidene-2-oxo-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl) 2-methylbut-2-enoate

Details

• Internal ID: 3b5cf50f-756d-40c8-ac5e-84a93bb3004d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: (9-hydroxy-6-methyl-3,10-dimethylidene-2-oxo-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl) 2-methylbut-2-enoate
• InChI: InChI=1S/C20H26O5/c1-6-12(3)19(22)24-16-9-11(2)7-8-15(21)13(4)10-17-18(16)14(5)20(23)25-17/h6,9,15-18,21H,4-5,7-8,10H2,1-3H3
• InChI Key: UPYSSTOWRYYTEG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₅
• Molecular Weight: 346.40 g/mol
• Exact Mass: 346.17802393 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 3.01
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9919	99.19%
Caco-2	+	0.6427	64.27%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6764	67.64%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8982	89.82%
OATP1B3 inhibitior	+	0.8862	88.62%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.6408	64.08%
P-glycoprotein inhibitior	-	0.6883	68.83%
P-glycoprotein substrate	-	0.7753	77.53%
CYP3A4 substrate	+	0.6334	63.34%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8778	87.78%
CYP3A4 inhibition	-	0.6543	65.43%
CYP2C9 inhibition	-	0.8821	88.21%
CYP2C19 inhibition	-	0.8487	84.87%
CYP2D6 inhibition	-	0.9456	94.56%
CYP1A2 inhibition	-	0.5128	51.28%
CYP2C8 inhibition	-	0.7331	73.31%
CYP inhibitory promiscuity	-	0.9666	96.66%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6604	66.04%
Eye corrosion	-	0.9615	96.15%
Eye irritation	-	0.8859	88.59%
Skin irritation	-	0.5690	56.90%
Skin corrosion	-	0.9326	93.26%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3621	36.21%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	+	0.7723	77.23%
skin sensitisation	-	0.8063	80.63%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	+	0.8289	82.89%
Acute Oral Toxicity (c)	II	0.3682	36.82%
Estrogen receptor binding	-	0.6180	61.80%
Androgen receptor binding	+	0.5261	52.61%
Thyroid receptor binding	-	0.5097	50.97%
Glucocorticoid receptor binding	+	0.6667	66.67%
Aromatase binding	-	0.6562	65.62%
PPAR gamma	-	0.5653	56.53%
Honey bee toxicity	-	0.7410	74.10%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9887	98.87%

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	93.50%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.22%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.07%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.85%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.12%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	86.87%	90.17%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	85.78%	93.03%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.21%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	83.18%	94.73%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.51%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.92%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.35%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.04%	94.45%

Plants that contains it

• Gochnatia vernonioides

Cross-Links

• PubChem: 75053405
• LOTUS: LTS0178470
• wikiData: Q105277084