Volvalerelactone A

Details

• Internal ID: d20a8286-6e76-4695-be37-af3b839af306
• Taxonomy: Organoheterocyclic compounds > Lactones > Delta valerolactones
• IUPAC Name: (1S,2R,3S,5S,8S)-4,4,8-trimethyl-10-oxo-9-oxatricyclo[6.4.0.03,5]dodecane-2-carboxylic acid
• InChI: InChI=1S/C15H22O4/c1-14(2)9-6-7-15(3)8(4-5-10(16)19-15)11(12(9)14)13(17)18/h8-9,11-12H,4-7H2,1-3H3,(H,17,18)/t8-,9-,11-,12-,15-/m0/s1
• InChI Key: AFMMLDAVYSFRHS-HGNGLJKMSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₄
• Molecular Weight: 266.33 g/mol
• Exact Mass: 266.15180918 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.47
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9219	92.19%
Caco-2	+	0.7450	74.50%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7410	74.10%
OATP2B1 inhibitior	-	0.8460	84.60%
OATP1B1 inhibitior	+	0.8862	88.62%
OATP1B3 inhibitior	+	0.9635	96.35%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.7587	75.87%
P-glycoprotein inhibitior	-	0.8269	82.69%
P-glycoprotein substrate	-	0.9202	92.02%
CYP3A4 substrate	+	0.5808	58.08%
CYP2C9 substrate	+	0.5963	59.63%
CYP2D6 substrate	-	0.8662	86.62%
CYP3A4 inhibition	-	0.8579	85.79%
CYP2C9 inhibition	-	0.8598	85.98%
CYP2C19 inhibition	-	0.9070	90.70%
CYP2D6 inhibition	-	0.9532	95.32%
CYP1A2 inhibition	-	0.7637	76.37%
CYP2C8 inhibition	-	0.7553	75.53%
CYP inhibitory promiscuity	-	0.9936	99.36%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.7640	76.40%
Eye corrosion	-	0.9713	97.13%
Eye irritation	-	0.8774	87.74%
Skin irritation	-	0.5995	59.95%
Skin corrosion	-	0.8676	86.76%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6180	61.80%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	-	0.5658	56.58%
skin sensitisation	-	0.7402	74.02%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	+	0.5955	59.55%
Acute Oral Toxicity (c)	III	0.6378	63.78%
Estrogen receptor binding	+	0.5690	56.90%
Androgen receptor binding	+	0.6535	65.35%
Thyroid receptor binding	-	0.6892	68.92%
Glucocorticoid receptor binding	-	0.5907	59.07%
Aromatase binding	-	0.7270	72.70%
PPAR gamma	-	0.6942	69.42%
Honey bee toxicity	-	0.9239	92.39%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9130	91.30%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	97.63%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.25%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.23%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.44%	99.23%
CHEMBL2581	P07339	Cathepsin D	85.78%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.18%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.96%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	83.35%	90.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.62%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.60%	97.09%

Plants that contains it

• Valeriana officinalis

Cross-Links

• PubChem: 53363115
• LOTUS: LTS0200637
• wikiData: Q104911335