Vibralactone H

Details

• Internal ID: 18957e84-ff6c-47be-a182-5809bf29af5f
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives
• IUPAC Name: (1R,5S)-1-(3-methylbut-2-enyl)-7-oxo-6-oxabicyclo[3.2.0]hept-2-ene-3-carboxylic acid
• InChI: InChI=1S/C12H14O4/c1-7(2)3-4-12-6-8(10(13)14)5-9(12)16-11(12)15/h3,6,9H,4-5H2,1-2H3,(H,13,14)/t9-,12+/m0/s1
• InChI Key: XYNBKIVTFGGLMN-JOYOIKCWSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₄O₄
• Molecular Weight: 222.24 g/mol
• Exact Mass: 222.08920892 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 1.67
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• (1R,5S)-1-(3-methylbut-2-enyl)-7-oxo-6-oxabicyclo[3.2.0]hept-2-ene-3-carboxylic acid
• (1R,5S)-1-(3-Methylbut-2-en-1-yl)-7-oxo-6-oxabicyclo(3.2.0)hept-2-ene-3-carboxylate
• (1R,5S)-1-(3-Methylbut-2-en-1-yl)-7-oxo-6-oxabicyclo[3.2.0]hept-2-ene-3-carboxylate
• (1R,5S)-1-(3-methylbut-2-enyl)-7-oxo-6-oxabicyclo(3.2.0)hept-2-ene-3-carboxylic acid
• RefChem:194175
• CHEBI:207086

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9706	97.06%
Caco-2	+	0.5550	55.50%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7526	75.26%
OATP2B1 inhibitior	-	0.8576	85.76%
OATP1B1 inhibitior	+	0.9229	92.29%
OATP1B3 inhibitior	+	0.9160	91.60%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.9474	94.74%
P-glycoprotein inhibitior	-	0.9800	98.00%
P-glycoprotein substrate	-	0.8589	85.89%
CYP3A4 substrate	-	0.5758	57.58%
CYP2C9 substrate	-	0.8199	81.99%
CYP2D6 substrate	-	0.9045	90.45%
CYP3A4 inhibition	-	0.9622	96.22%
CYP2C9 inhibition	-	0.8463	84.63%
CYP2C19 inhibition	-	0.8259	82.59%
CYP2D6 inhibition	-	0.9398	93.98%
CYP1A2 inhibition	-	0.8668	86.68%
CYP2C8 inhibition	-	0.9386	93.86%
CYP inhibitory promiscuity	-	0.9733	97.33%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8525	85.25%
Carcinogenicity (trinary)	Non-required	0.5553	55.53%
Eye corrosion	-	0.9643	96.43%
Eye irritation	+	0.9156	91.56%
Skin irritation	-	0.5791	57.91%
Skin corrosion	-	0.8959	89.59%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7448	74.48%
Micronuclear	-	0.6500	65.00%
Hepatotoxicity	+	0.6686	66.86%
skin sensitisation	-	0.6714	67.14%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	+	0.6500	65.00%
Acute Oral Toxicity (c)	III	0.4337	43.37%
Estrogen receptor binding	-	0.7140	71.40%
Androgen receptor binding	-	0.5642	56.42%
Thyroid receptor binding	-	0.6818	68.18%
Glucocorticoid receptor binding	-	0.6242	62.42%
Aromatase binding	-	0.8094	80.94%
PPAR gamma	-	0.7245	72.45%
Honey bee toxicity	-	0.9184	91.84%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7900	79.00%
Fish aquatic toxicity	+	0.9787	97.87%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.47%	85.14%
CHEMBL2581	P07339	Cathepsin D	89.53%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.99%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.47%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.05%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.50%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.84%	99.23%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.74%	89.34%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.70%	93.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.20%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	80.32%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 72708615
• LOTUS: LTS0151921
• wikiData: Q77483977