4-[19-(1,3-benzodioxol-5-yl)nonadec-7-enyl]-2-methyl-2H-furan-5-one

Details

• Internal ID: 3e8e3007-1397-43ac-99d2-45bd9706f884
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins
• IUPAC Name: 4-[19-(1,3-benzodioxol-5-yl)nonadec-7-enyl]-2-methyl-2H-furan-5-one
• SMILES (Canonical): CC1C=C(C(=O)O1)CCCCCCC=CCCCCCCCCCCCC2=CC3=C(C=C2)OCO3
• SMILES (Isomeric): CC1C=C(C(=O)O1)CCCCCCC=CCCCCCCCCCCCC2=CC3=C(C=C2)OCO3
• InChI: InChI=1S/C31H46O4/c1-26-23-28(31(32)35-26)20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-27-21-22-29-30(24-27)34-25-33-29/h6,8,21-24,26H,2-5,7,9-20,25H2,1H3
• InChI Key: OFRGJUHSLSHKAB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₆O₄
• Molecular Weight: 482.70 g/mol
• Exact Mass: 482.33960994 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 10.90
• Atomic LogP (AlogP): 8.63
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 19

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9957	99.57%
Caco-2	-	0.7203	72.03%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.8714	87.14%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8626	86.26%
OATP1B3 inhibitior	+	0.9646	96.46%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.9343	93.43%
P-glycoprotein inhibitior	+	0.7740	77.40%
P-glycoprotein substrate	-	0.7660	76.60%
CYP3A4 substrate	+	0.5994	59.94%
CYP2C9 substrate	-	0.8099	80.99%
CYP2D6 substrate	-	0.8644	86.44%
CYP3A4 inhibition	+	0.7998	79.98%
CYP2C9 inhibition	+	0.5622	56.22%
CYP2C19 inhibition	+	0.7593	75.93%
CYP2D6 inhibition	-	0.5795	57.95%
CYP1A2 inhibition	+	0.9136	91.36%
CYP2C8 inhibition	-	0.7575	75.75%
CYP inhibitory promiscuity	+	0.8623	86.23%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5117	51.17%
Eye corrosion	-	0.9685	96.85%
Eye irritation	-	0.7930	79.30%
Skin irritation	-	0.7242	72.42%
Skin corrosion	-	0.9428	94.28%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7835	78.35%
Micronuclear	-	0.7241	72.41%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	+	0.4732	47.32%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.6224	62.24%
Acute Oral Toxicity (c)	III	0.4980	49.80%
Estrogen receptor binding	+	0.7672	76.72%
Androgen receptor binding	+	0.7633	76.33%
Thyroid receptor binding	-	0.5934	59.34%
Glucocorticoid receptor binding	-	0.5423	54.23%
Aromatase binding	-	0.6190	61.90%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.8383	83.83%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	0.9917	99.17%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4481	P35228	Nitric oxide synthase, inducible	98.03%	94.80%
CHEMBL2039	P27338	Monoamine oxidase B	97.41%	92.51%
CHEMBL2581	P07339	Cathepsin D	96.79%	98.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	96.64%	96.77%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.30%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.93%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.97%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.73%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.54%	99.17%
CHEMBL5805	Q9NR97	Toll-like receptor 8	88.97%	96.25%
CHEMBL3401	O75469	Pregnane X receptor	88.72%	94.73%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	86.12%	93.40%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.25%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.29%	95.89%

Plants that contains it

• Iryanthera juruensis

Cross-Links

• PubChem: 162941499
• LOTUS: LTS0105390
• wikiData: Q105191348