Biverlactone C

Details

• Internal ID: 7246a7db-e240-4aae-aca9-6f858b82adf8
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (E)-3-[(2R)-2-[(E,1S)-1-hydroxy-2,4-dimethyldec-2-enyl]-5-oxo-2H-furan-4-yl]prop-2-enoic acid
• InChI: InChI=1S/C19H28O5/c1-4-5-6-7-8-13(2)11-14(3)18(22)16-12-15(19(23)24-16)9-10-17(20)21/h9-13,16,18,22H,4-8H2,1-3H3,(H,20,21)/b10-9+,14-11+/t13?,16-,18+/m1/s1
• InChI Key: JIEAIWBXHHLQAC-PSUWYRBNSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₈O₅
• Molecular Weight: 336.40 g/mol
• Exact Mass: 336.19367399 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 4.50
• Atomic LogP (AlogP): 3.39
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9661	96.61%
Caco-2	-	0.5862	58.62%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.7113	71.13%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8790	87.90%
OATP1B3 inhibitior	+	0.9424	94.24%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.8262	82.62%
P-glycoprotein inhibitior	-	0.5977	59.77%
P-glycoprotein substrate	-	0.6324	63.24%
CYP3A4 substrate	+	0.5792	57.92%
CYP2C9 substrate	-	0.8054	80.54%
CYP2D6 substrate	-	0.9051	90.51%
CYP3A4 inhibition	-	0.5171	51.71%
CYP2C9 inhibition	-	0.7823	78.23%
CYP2C19 inhibition	-	0.5708	57.08%
CYP2D6 inhibition	-	0.8202	82.02%
CYP1A2 inhibition	-	0.5470	54.70%
CYP2C8 inhibition	-	0.7107	71.07%
CYP inhibitory promiscuity	-	0.8298	82.98%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5866	58.66%
Eye corrosion	-	0.9764	97.64%
Eye irritation	-	0.8912	89.12%
Skin irritation	+	0.5155	51.55%
Skin corrosion	-	0.9405	94.05%
Ames mutagenesis	-	0.8900	89.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4498	44.98%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.5552	55.52%
skin sensitisation	-	0.7660	76.60%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	-	0.6111	61.11%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	+	0.5193	51.93%
Acute Oral Toxicity (c)	III	0.6192	61.92%
Estrogen receptor binding	+	0.6855	68.55%
Androgen receptor binding	-	0.7349	73.49%
Thyroid receptor binding	-	0.5269	52.69%
Glucocorticoid receptor binding	+	0.6269	62.69%
Aromatase binding	+	0.5288	52.88%
PPAR gamma	-	0.5970	59.70%
Honey bee toxicity	-	0.9304	93.04%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5684	56.84%
Fish aquatic toxicity	+	0.9927	99.27%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL230	P35354	Cyclooxygenase-2	97.32%	89.63%
CHEMBL2581	P07339	Cathepsin D	97.27%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.23%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.07%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.80%	93.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.05%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	89.23%	90.17%
CHEMBL3401	O75469	Pregnane X receptor	88.29%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.82%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.64%	86.33%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.77%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.16%	99.23%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	83.17%	97.29%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.99%	100.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.32%	95.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.24%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 54590633
• LOTUS: LTS0242707
• wikiData: Q75057913