Bombardolide C

Details

• Internal ID: 30e9d780-0cb6-438d-8fac-67280f247f7b
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: (E)-3-[(5Z)-2-oxo-5-propylidenefuran-3-yl]prop-2-enoic acid
• InChI: InChI=1S/C10H10O4/c1-2-3-8-6-7(10(13)14-8)4-5-9(11)12/h3-6H,2H2,1H3,(H,11,12)/b5-4+,8-3-
• InChI Key: LNEPPGKBSBTFDF-GOZDTHDVSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₀O₄
• Molecular Weight: 194.18 g/mol
• Exact Mass: 194.05790880 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 1.40
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• CHEMBL458419
• LNEPPGKBSBTFDF-GOZDTHDVSA-
• CHEBI:211689
• (E)-3-[(5Z)-2-oxo-5-propylideneuran-3-yl]prop-2-enoic acid
• InChI=1/C10H10O4/c1-2-3-8-6-7(10(13)14-8)4-5-9(11)12/h3-6H,2H2,1H3,(H,11,12)/b5-4+,8-3-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9832	98.32%
Caco-2	+	0.7297	72.97%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7935	79.35%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8634	86.34%
OATP1B3 inhibitior	+	0.9602	96.02%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9397	93.97%
P-glycoprotein inhibitior	-	0.9893	98.93%
P-glycoprotein substrate	-	0.9212	92.12%
CYP3A4 substrate	-	0.5853	58.53%
CYP2C9 substrate	-	0.7979	79.79%
CYP2D6 substrate	-	0.8926	89.26%
CYP3A4 inhibition	-	0.9532	95.32%
CYP2C9 inhibition	-	0.7260	72.60%
CYP2C19 inhibition	-	0.7294	72.94%
CYP2D6 inhibition	-	0.9395	93.95%
CYP1A2 inhibition	-	0.7847	78.47%
CYP2C8 inhibition	-	0.8015	80.15%
CYP inhibitory promiscuity	-	0.7957	79.57%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8275	82.75%
Carcinogenicity (trinary)	Danger	0.3949	39.49%
Eye corrosion	-	0.8267	82.67%
Eye irritation	+	0.9685	96.85%
Skin irritation	+	0.6133	61.33%
Skin corrosion	-	0.6405	64.05%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6957	69.57%
Micronuclear	+	0.5600	56.00%
Hepatotoxicity	+	0.5052	50.52%
skin sensitisation	-	0.5955	59.55%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.6134	61.34%
Acute Oral Toxicity (c)	III	0.7814	78.14%
Estrogen receptor binding	-	0.6248	62.48%
Androgen receptor binding	-	0.7626	76.26%
Thyroid receptor binding	-	0.7563	75.63%
Glucocorticoid receptor binding	-	0.7819	78.19%
Aromatase binding	-	0.5180	51.80%
PPAR gamma	-	0.5829	58.29%
Honey bee toxicity	-	0.9754	97.54%
Biodegradation	+	0.6500	65.00%
Crustacea aquatic toxicity	-	0.8200	82.00%
Fish aquatic toxicity	+	0.8962	89.62%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.16%	86.33%
CHEMBL2581	P07339	Cathepsin D	92.02%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.60%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.49%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.96%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	84.85%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.30%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.77%	96.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.22%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10330245
• LOTUS: LTS0149758
• wikiData: Q77493539