Valdiate

Details

• Internal ID: aa99513c-da47-463e-abc4-8409d62595db
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Iridoids and derivatives
• IUPAC Name: [4-(acetyloxymethyl)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate
• InChI: InChI=1S/C17H26O5/c1-10(2)7-15(19)22-17-16-11(3)5-6-14(16)13(9-21-17)8-20-12(4)18/h9-11,14,16-17H,5-8H2,1-4H3
• InChI Key: XXZPXRQPWFAXCK-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₆O₅
• Molecular Weight: 310.40 g/mol
• Exact Mass: 310.17802393 g/mol
• Topological Polar Surface Area (TPSA): 61.80 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 3.04
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

• CHEBI:174969
• 5-acetyloxymethyl-9-methyl-3-oxabicyclo[4,3,0]non-4-en-2-yl isovalerate
• [4-(acetyloxymethyl)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9870	98.70%
Caco-2	+	0.6810	68.10%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.7257	72.57%
OATP2B1 inhibitior	-	0.8572	85.72%
OATP1B1 inhibitior	+	0.8667	86.67%
OATP1B3 inhibitior	+	0.9202	92.02%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.5000	50.00%
P-glycoprotein inhibitior	-	0.6486	64.86%
P-glycoprotein substrate	-	0.7109	71.09%
CYP3A4 substrate	+	0.5700	57.00%
CYP2C9 substrate	-	0.7958	79.58%
CYP2D6 substrate	-	0.8520	85.20%
CYP3A4 inhibition	-	0.8285	82.85%
CYP2C9 inhibition	-	0.7048	70.48%
CYP2C19 inhibition	-	0.7061	70.61%
CYP2D6 inhibition	-	0.8624	86.24%
CYP1A2 inhibition	+	0.5076	50.76%
CYP2C8 inhibition	-	0.7420	74.20%
CYP inhibitory promiscuity	-	0.8428	84.28%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.7002	70.02%
Eye corrosion	-	0.9477	94.77%
Eye irritation	-	0.8125	81.25%
Skin irritation	-	0.6776	67.76%
Skin corrosion	-	0.9562	95.62%
Ames mutagenesis	+	0.5130	51.30%
Human Ether-a-go-go-Related Gene inhibition	-	0.4176	41.76%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.5735	57.35%
skin sensitisation	-	0.7873	78.73%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.5666	56.66%
Acute Oral Toxicity (c)	III	0.6084	60.84%
Estrogen receptor binding	-	0.5322	53.22%
Androgen receptor binding	+	0.5942	59.42%
Thyroid receptor binding	-	0.5080	50.80%
Glucocorticoid receptor binding	+	0.6209	62.09%
Aromatase binding	-	0.7087	70.87%
PPAR gamma	-	0.6833	68.33%
Honey bee toxicity	-	0.8731	87.31%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5405	54.05%
Fish aquatic toxicity	+	0.9897	98.97%

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	98.37%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.59%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.44%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.63%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.44%	97.09%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	90.96%	94.80%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.62%	97.25%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.71%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.64%	99.17%
CHEMBL340	P08684	Cytochrome P450 3A4	84.75%	91.19%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.36%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.02%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.56%	86.33%

Plants that contains it

• Valeriana officinalis

Cross-Links

• PubChem: 129715809
• LOTUS: LTS0276260
• wikiData: Q105344364