3-Hexadec-7-enyl-4-hydroxy-5-methylidenefuran-2-one

Details

• Internal ID: d0f7fb22-12cc-4d6f-afb7-a758b5179d0e
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: 3-hexadec-7-enyl-4-hydroxy-5-methylidenefuran-2-one
• InChI: InChI=1S/C21H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-20(22)18(2)24-21(19)23/h10-11,22H,2-9,12-17H2,1H3
• InChI Key: FQBFINSNDQQQIS-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₄O₃
• Molecular Weight: 334.50 g/mol
• Exact Mass: 334.25079494 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 7.70
• Atomic LogP (AlogP): 6.52
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9862	98.62%
Caco-2	+	0.5926	59.26%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6258	62.58%
OATP2B1 inhibitior	-	0.8511	85.11%
OATP1B1 inhibitior	+	0.7617	76.17%
OATP1B3 inhibitior	+	0.9336	93.36%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6570	65.70%
BSEP inhibitior	-	0.8320	83.20%
P-glycoprotein inhibitior	-	0.6100	61.00%
P-glycoprotein substrate	-	0.9183	91.83%
CYP3A4 substrate	-	0.5256	52.56%
CYP2C9 substrate	-	0.6100	61.00%
CYP2D6 substrate	-	0.8873	88.73%
CYP3A4 inhibition	-	0.7416	74.16%
CYP2C9 inhibition	-	0.7791	77.91%
CYP2C19 inhibition	-	0.5119	51.19%
CYP2D6 inhibition	-	0.8750	87.50%
CYP1A2 inhibition	-	0.5188	51.88%
CYP2C8 inhibition	-	0.7333	73.33%
CYP inhibitory promiscuity	-	0.6930	69.30%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5871	58.71%
Eye corrosion	-	0.9370	93.70%
Eye irritation	+	0.8033	80.33%
Skin irritation	+	0.5816	58.16%
Skin corrosion	-	0.8726	87.26%
Ames mutagenesis	-	0.8700	87.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6420	64.20%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.6782	67.82%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	+	0.5573	55.73%
Acute Oral Toxicity (c)	III	0.5520	55.20%
Estrogen receptor binding	-	0.4743	47.43%
Androgen receptor binding	-	0.5473	54.73%
Thyroid receptor binding	+	0.5223	52.23%
Glucocorticoid receptor binding	-	0.6192	61.92%
Aromatase binding	-	0.8132	81.32%
PPAR gamma	+	0.7926	79.26%
Honey bee toxicity	-	0.9781	97.81%
Biodegradation	+	0.6250	62.50%
Crustacea aquatic toxicity	+	0.8422	84.22%
Fish aquatic toxicity	+	0.9939	99.39%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL230	P35354	Cyclooxygenase-2	98.04%	89.63%
CHEMBL2581	P07339	Cathepsin D	97.20%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.84%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.05%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	92.27%	94.73%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	92.05%	92.08%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.34%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.29%	86.33%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.01%	89.34%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.75%	99.23%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	84.03%	83.57%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	83.26%	96.37%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.59%	97.29%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.54%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.60%	89.00%

Plants that contains it

• Lomatium dissectum

Cross-Links

• PubChem: 140034703
• LOTUS: LTS0019753
• wikiData: Q104999516