Emericelactone A

Details

• Internal ID: 09f47e2d-424c-4090-a967-315cb0b7c693
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (1R,4S,7S)-7-[(1E,3E,5Z,7E,9S,10E)-9-hydroxy-6,8,10-trimethyldodeca-1,3,5,7,10-pentaenyl]-4,6,6,7-tetramethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione
• InChI: InChI=1S/C25H34O4/c1-9-17(3)19(26)18(4)15-16(2)13-11-10-12-14-24(7)21-23(5,6)20(27)25(24,8)22(28)29-21/h9-15,19,21,26H,1-8H3/b11-10+,14-12+,16-13-,17-9+,18-15+/t19-,21-,24+,25-/m0/s1
• InChI Key: PSEQDKOEUKPHCZ-PSTBTISBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₄O₄
• Molecular Weight: 398.50 g/mol
• Exact Mass: 398.24570956 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 6.20
• Atomic LogP (AlogP): 4.87
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9652	96.52%
Caco-2	-	0.5685	56.85%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7467	74.67%
OATP2B1 inhibitior	-	0.8581	85.81%
OATP1B1 inhibitior	+	0.8543	85.43%
OATP1B3 inhibitior	+	0.9515	95.15%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.6997	69.97%
P-glycoprotein inhibitior	+	0.6555	65.55%
P-glycoprotein substrate	-	0.7876	78.76%
CYP3A4 substrate	+	0.5855	58.55%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8552	85.52%
CYP3A4 inhibition	-	0.8759	87.59%
CYP2C9 inhibition	-	0.8819	88.19%
CYP2C19 inhibition	-	0.9024	90.24%
CYP2D6 inhibition	-	0.9617	96.17%
CYP1A2 inhibition	-	0.8836	88.36%
CYP2C8 inhibition	-	0.8716	87.16%
CYP inhibitory promiscuity	-	0.9020	90.20%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9125	91.25%
Carcinogenicity (trinary)	Non-required	0.4231	42.31%
Eye corrosion	-	0.9309	93.09%
Eye irritation	-	0.9368	93.68%
Skin irritation	+	0.5718	57.18%
Skin corrosion	-	0.8468	84.68%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6848	68.48%
Micronuclear	+	0.5600	56.00%
Hepatotoxicity	+	0.6783	67.83%
skin sensitisation	-	0.6364	63.64%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	+	0.6362	63.62%
Acute Oral Toxicity (c)	III	0.5438	54.38%
Estrogen receptor binding	+	0.8432	84.32%
Androgen receptor binding	+	0.6761	67.61%
Thyroid receptor binding	+	0.7707	77.07%
Glucocorticoid receptor binding	+	0.6446	64.46%
Aromatase binding	+	0.7598	75.98%
PPAR gamma	+	0.7507	75.07%
Honey bee toxicity	-	0.6697	66.97%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	0.9075	90.75%

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	93.02%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.66%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.46%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.28%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	83.43%	94.73%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	83.07%	80.00%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	82.58%	85.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.51%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	81.65%	91.19%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.52%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.67%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139591281
• LOTUS: LTS0251554
• wikiData: Q105214136