Vibralactone B

Details

• Internal ID: 4c19bdf1-4093-4f4a-85b7-4f5b12ab1361
• Taxonomy: Organoheterocyclic compounds > Lactones
• IUPAC Name: (1S,2R,4R,6S)-4-(hydroxymethyl)-1-(3-methylbut-2-enyl)-3,7-dioxatricyclo[4.2.0.02,4]octan-8-one
• InChI: InChI=1S/C12H16O4/c1-7(2)3-4-12-8(15-10(12)14)5-11(6-13)9(12)16-11/h3,8-9,13H,4-6H2,1-2H3/t8-,9-,11+,12-/m0/s1
• InChI Key: NOIVROLINHAPPT-XPXLGCRWSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₆O₄
• Molecular Weight: 224.25 g/mol
• Exact Mass: 224.10485899 g/mol
• Topological Polar Surface Area (TPSA): 59.10 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 0.79
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• 1093230-95-5
• (1S,2R,4R,6S)-4-(hydroxymethyl)-1-(3-methylbut-2-enyl)-3,7-dioxatricyclo[4.2.0.02,4]octan-8-one
• AKOS040762486
• F92831

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9725	97.25%
Caco-2	+	0.6070	60.70%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7636	76.36%
OATP2B1 inhibitior	-	0.8554	85.54%
OATP1B1 inhibitior	+	0.9326	93.26%
OATP1B3 inhibitior	+	0.9416	94.16%
MATE1 inhibitior	-	0.9412	94.12%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.9645	96.45%
P-glycoprotein inhibitior	-	0.9698	96.98%
P-glycoprotein substrate	-	0.8262	82.62%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.8004	80.04%
CYP2D6 substrate	-	0.8211	82.11%
CYP3A4 inhibition	-	0.9325	93.25%
CYP2C9 inhibition	-	0.8557	85.57%
CYP2C19 inhibition	-	0.8560	85.60%
CYP2D6 inhibition	-	0.9173	91.73%
CYP1A2 inhibition	-	0.8232	82.32%
CYP2C8 inhibition	-	0.9576	95.76%
CYP inhibitory promiscuity	-	0.9491	94.91%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6468	64.68%
Eye corrosion	-	0.9800	98.00%
Eye irritation	+	0.7432	74.32%
Skin irritation	-	0.7028	70.28%
Skin corrosion	-	0.9240	92.40%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7602	76.02%
Micronuclear	-	0.6800	68.00%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	-	0.7461	74.61%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	+	0.6879	68.79%
Acute Oral Toxicity (c)	III	0.3660	36.60%
Estrogen receptor binding	+	0.6862	68.62%
Androgen receptor binding	-	0.5076	50.76%
Thyroid receptor binding	+	0.5134	51.34%
Glucocorticoid receptor binding	-	0.4829	48.29%
Aromatase binding	-	0.6635	66.35%
PPAR gamma	-	0.5528	55.28%
Honey bee toxicity	-	0.9100	91.00%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	+	0.9097	90.97%

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	95.35%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.07%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.75%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.16%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.94%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	85.07%	94.73%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.31%	89.34%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.14%	97.25%
CHEMBL299	P17252	Protein kinase C alpha	83.10%	98.03%
CHEMBL2581	P07339	Cathepsin D	82.63%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.15%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.79%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.38%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.16%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102473701
• LOTUS: LTS0198115
• wikiData: Q77420380