Sorbifolivaltrate A

Details

• Internal ID: 17d3b113-6081-457d-a762-616142ddf1f4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Iridoids and derivatives
• IUPAC Name: [(1S,6S,7R,7aS)-6-(3-methylbutanoyloxy)-1-(3-methylbut-2-enoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methylbutanoate
• InChI: InChI=1S/C25H34O8/c1-14(2)7-20(26)29-11-17-12-30-24(33-22(28)9-16(5)6)23-18(17)10-19(25(23)13-31-25)32-21(27)8-15(3)4/h9-10,12,14-15,19,23-24H,7-8,11,13H2,1-6H3/t19-,23+,24-,25+/m0/s1
• InChI Key: WZDQZUZGMJUYFF-ZZQRAECTSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₄O₈
• Molecular Weight: 462.50 g/mol
• Exact Mass: 462.22536804 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 3.61
• H-Bond Acceptor: 8
• H-Bond Donor: 0
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9686	96.86%
Caco-2	-	0.6029	60.29%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.7877	78.77%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8495	84.95%
OATP1B3 inhibitior	+	0.9275	92.75%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9395	93.95%
P-glycoprotein inhibitior	+	0.7944	79.44%
P-glycoprotein substrate	-	0.5107	51.07%
CYP3A4 substrate	+	0.6466	64.66%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8832	88.32%
CYP3A4 inhibition	-	0.8887	88.87%
CYP2C9 inhibition	-	0.8073	80.73%
CYP2C19 inhibition	-	0.7639	76.39%
CYP2D6 inhibition	-	0.8975	89.75%
CYP1A2 inhibition	-	0.8400	84.00%
CYP2C8 inhibition	+	0.4800	48.00%
CYP inhibitory promiscuity	-	0.8128	81.28%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.4944	49.44%
Eye corrosion	-	0.9654	96.54%
Eye irritation	-	0.9154	91.54%
Skin irritation	-	0.7160	71.60%
Skin corrosion	-	0.9214	92.14%
Ames mutagenesis	+	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3722	37.22%
Micronuclear	-	0.5700	57.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.5931	59.31%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.5310	53.10%
Acute Oral Toxicity (c)	III	0.5478	54.78%
Estrogen receptor binding	+	0.6667	66.67%
Androgen receptor binding	+	0.6023	60.23%
Thyroid receptor binding	-	0.5286	52.86%
Glucocorticoid receptor binding	+	0.8196	81.96%
Aromatase binding	+	0.6292	62.92%
PPAR gamma	+	0.5840	58.40%
Honey bee toxicity	-	0.6539	65.39%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9230	92.30%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.34%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.54%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.69%	94.45%
CHEMBL2581	P07339	Cathepsin D	91.86%	98.95%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.13%	91.07%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.32%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	85.26%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.10%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.83%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.74%	99.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.27%	95.89%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.10%	96.00%
CHEMBL340	P08684	Cytochrome P450 3A4	80.09%	91.19%

Plants that contains it

• Valeriana sorbifolia

Cross-Links

• PubChem: 24763333
• LOTUS: LTS0155731
• wikiData: Q105323041