Bombardolide D

Details

• Internal ID: 9d6b9716-ff7d-4b8b-b357-19dc4daf2e53
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: 4-[(E)-3-hydroxyprop-1-enyl]-2-propyl-2H-furan-5-one
• InChI: InChI=1S/C10H14O3/c1-2-4-9-7-8(5-3-6-11)10(12)13-9/h3,5,7,9,11H,2,4,6H2,1H3/b5-3+
• InChI Key: WWJYPRXNKYXREE-HWKANZROSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄O₃
• Molecular Weight: 182.22 g/mol
• Exact Mass: 182.094294304 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 1.19
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

• CHEMBL450676

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9938	99.38%
Caco-2	+	0.8869	88.69%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6933	69.33%
OATP2B1 inhibitior	-	0.8625	86.25%
OATP1B1 inhibitior	+	0.8457	84.57%
OATP1B3 inhibitior	+	0.9597	95.97%
MATE1 inhibitior	-	0.8012	80.12%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.9381	93.81%
P-glycoprotein inhibitior	-	0.9627	96.27%
P-glycoprotein substrate	-	0.9339	93.39%
CYP3A4 substrate	-	0.5551	55.51%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8754	87.54%
CYP3A4 inhibition	-	0.9271	92.71%
CYP2C9 inhibition	-	0.8822	88.22%
CYP2C19 inhibition	-	0.7631	76.31%
CYP2D6 inhibition	-	0.9159	91.59%
CYP1A2 inhibition	-	0.6245	62.45%
CYP2C8 inhibition	-	0.9535	95.35%
CYP inhibitory promiscuity	-	0.7936	79.36%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5711	57.11%
Eye corrosion	-	0.8807	88.07%
Eye irritation	+	0.8284	82.84%
Skin irritation	-	0.5549	55.49%
Skin corrosion	-	0.8808	88.08%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6355	63.55%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.5909	59.09%
skin sensitisation	-	0.7015	70.15%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	-	0.6333	63.33%
Mitochondrial toxicity	-	0.7875	78.75%
Nephrotoxicity	+	0.6741	67.41%
Acute Oral Toxicity (c)	III	0.7720	77.20%
Estrogen receptor binding	-	0.6407	64.07%
Androgen receptor binding	-	0.9349	93.49%
Thyroid receptor binding	-	0.7239	72.39%
Glucocorticoid receptor binding	-	0.8275	82.75%
Aromatase binding	-	0.7304	73.04%
PPAR gamma	-	0.8300	83.00%
Honey bee toxicity	-	0.9553	95.53%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	-	0.4501	45.01%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	91.80%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.13%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.34%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	87.11%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.09%	86.33%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.25%	89.34%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.21%	99.17%
CHEMBL230	P35354	Cyclooxygenase-2	82.30%	89.63%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.96%	91.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10375070
• LOTUS: LTS0234809
• wikiData: Q77515043