(5-acetyloxy-6-formyl-11-hydroxy-3,10-dimethylidene-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl) 2-methylprop-2-enoate

Details

• Internal ID: 25ceeed7-6851-47f0-ba33-161636a443ee
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: (5-acetyloxy-6-formyl-11-hydroxy-3,10-dimethylidene-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl) 2-methylprop-2-enoate
• InChI: InChI=1S/C21H24O8/c1-10(2)20(25)29-19-15-12(4)21(26)28-18(15)16(24)11(3)7-6-8-14(9-22)17(19)27-13(5)23/h8-9,15-19,24H,1,3-4,6-7H2,2,5H3
• InChI Key: QCTYKEDNIPKZDW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₄O₈
• Molecular Weight: 404.40 g/mol
• Exact Mass: 404.14711772 g/mol
• Topological Polar Surface Area (TPSA): 116.00 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 1.34
• H-Bond Acceptor: 8
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9543	95.43%
Caco-2	-	0.7073	70.73%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7489	74.89%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8669	86.69%
OATP1B3 inhibitior	+	0.9218	92.18%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8321	83.21%
BSEP inhibitior	-	0.5330	53.30%
P-glycoprotein inhibitior	-	0.5142	51.42%
P-glycoprotein substrate	-	0.6156	61.56%
CYP3A4 substrate	+	0.6116	61.16%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8965	89.65%
CYP3A4 inhibition	-	0.8366	83.66%
CYP2C9 inhibition	-	0.8031	80.31%
CYP2C19 inhibition	-	0.7612	76.12%
CYP2D6 inhibition	-	0.9170	91.70%
CYP1A2 inhibition	-	0.5185	51.85%
CYP2C8 inhibition	-	0.6603	66.03%
CYP inhibitory promiscuity	-	0.8456	84.56%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9343	93.43%
Carcinogenicity (trinary)	Non-required	0.5304	53.04%
Eye corrosion	-	0.8980	89.80%
Eye irritation	-	0.8242	82.42%
Skin irritation	-	0.6475	64.75%
Skin corrosion	-	0.8808	88.08%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4884	48.84%
Micronuclear	-	0.6700	67.00%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	-	0.7420	74.20%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.7460	74.60%
Acute Oral Toxicity (c)	IV	0.3320	33.20%
Estrogen receptor binding	+	0.6736	67.36%
Androgen receptor binding	-	0.5336	53.36%
Thyroid receptor binding	-	0.5507	55.07%
Glucocorticoid receptor binding	+	0.6448	64.48%
Aromatase binding	-	0.6435	64.35%
PPAR gamma	+	0.6969	69.69%
Honey bee toxicity	-	0.6956	69.56%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.9188	91.88%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.59%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	93.55%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.13%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.00%	91.11%
CHEMBL2581	P07339	Cathepsin D	89.07%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.02%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.91%	97.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.02%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.66%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	85.18%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.29%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.22%	100.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.33%	95.50%

Plants that contains it

• Milleria quinqueflora

Cross-Links

• PubChem: 73999373
• LOTUS: LTS0169979
• wikiData: Q105218600