Appenolide B

Details

• Internal ID: 850e7862-2b51-4d74-bcc0-0a77db16badb
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: 3-[(E)-8-hydroxynon-1-enyl]-4-methyl-2H-furan-5-one
• InChI: InChI=1S/C14H22O3/c1-11(15)8-6-4-3-5-7-9-13-10-17-14(16)12(13)2/h7,9,11,15H,3-6,8,10H2,1-2H3/b9-7+
• InChI Key: XJNVZUVIGOZMFT-VQHVLOKHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₂O₃
• Molecular Weight: 238.32 g/mol
• Exact Mass: 238.15689456 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.75
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 7

Synonyms

• 148077-11-6
• 3-[(E)-8-hydroxynon-1-enyl]-4-methyl-2H-furan-5-one
• (E)-4-(8-Hydroxynon-1-en-1-yl)-3-methylfuran-2(5H)-one
• starbld0002846
• CHEMBL491579
• 2(5H)-Furanone, 4-(8-hydroxy-1-nonenyl)-3-methyl-, (E)-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9910	99.10%
Caco-2	+	0.8750	87.50%
Blood Brain Barrier	-	0.5645	56.45%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8138	81.38%
OATP2B1 inhibitior	-	0.8542	85.42%
OATP1B1 inhibitior	+	0.9272	92.72%
OATP1B3 inhibitior	+	0.9642	96.42%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.5423	54.23%
BSEP inhibitior	-	0.5730	57.30%
P-glycoprotein inhibitior	-	0.9615	96.15%
P-glycoprotein substrate	-	0.8712	87.12%
CYP3A4 substrate	+	0.5381	53.81%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8670	86.70%
CYP3A4 inhibition	-	0.7132	71.32%
CYP2C9 inhibition	-	0.9084	90.84%
CYP2C19 inhibition	-	0.8368	83.68%
CYP2D6 inhibition	-	0.9169	91.69%
CYP1A2 inhibition	-	0.7603	76.03%
CYP2C8 inhibition	-	0.9721	97.21%
CYP inhibitory promiscuity	-	0.8884	88.84%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9628	96.28%
Carcinogenicity (trinary)	Non-required	0.6825	68.25%
Eye corrosion	-	0.9696	96.96%
Eye irritation	-	0.6867	68.67%
Skin irritation	-	0.5662	56.62%
Skin corrosion	-	0.9380	93.80%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6993	69.93%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.7553	75.53%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.5199	51.99%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.6389	63.89%
Acute Oral Toxicity (c)	III	0.5297	52.97%
Estrogen receptor binding	-	0.6220	62.20%
Androgen receptor binding	-	0.5222	52.22%
Thyroid receptor binding	-	0.5130	51.30%
Glucocorticoid receptor binding	+	0.5590	55.90%
Aromatase binding	-	0.7368	73.68%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.9514	95.14%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.6338	63.38%
Fish aquatic toxicity	+	0.9576	95.76%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.83%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.24%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.88%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	92.23%	94.73%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	90.82%	96.47%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.04%	99.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.83%	93.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.11%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.60%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 6436280
• LOTUS: LTS0022566
• wikiData: Q75068563