Patridoid II

Details

• Internal ID: ad805aeb-ddea-4a10-b395-f79120dbf639
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: [(1S,3S,5R,7aR)-7-(hydroxymethyl)-3,5-dimethoxy-1-(3-methylbutanoyloxy)-1,3,5,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate
• InChI: InChI=1S/C22H34O8/c1-12(2)7-17(24)28-11-15-20-16(26-5)9-14(10-23)19(20)22(30-21(15)27-6)29-18(25)8-13(3)4/h9,12-13,16,19,21-23H,7-8,10-11H2,1-6H3/t16-,19-,21+,22-/m1/s1
• InChI Key: LERLQQKAXDNEKW-ZKMOHVOUSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₄O₈
• Molecular Weight: 426.50 g/mol
• Exact Mass: 426.22536804 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 2.35
• H-Bond Acceptor: 8
• H-Bond Donor: 1
• Rotatable Bonds: 10

Synonyms

• [(1S,3S,5R,7aR)-7-(hydroxymethyl)-3,5-dimethoxy-1-(3-methylbutanoyloxy)-1,3,5,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9529	95.29%
Caco-2	-	0.5382	53.82%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.7792	77.92%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8634	86.34%
OATP1B3 inhibitior	+	0.9431	94.31%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.5000	50.00%
P-glycoprotein inhibitior	-	0.4393	43.93%
P-glycoprotein substrate	-	0.6809	68.09%
CYP3A4 substrate	+	0.5754	57.54%
CYP2C9 substrate	-	0.8147	81.47%
CYP2D6 substrate	-	0.8758	87.58%
CYP3A4 inhibition	-	0.6705	67.05%
CYP2C9 inhibition	-	0.8150	81.50%
CYP2C19 inhibition	-	0.7753	77.53%
CYP2D6 inhibition	-	0.9379	93.79%
CYP1A2 inhibition	-	0.7320	73.20%
CYP2C8 inhibition	-	0.5610	56.10%
CYP inhibitory promiscuity	-	0.8726	87.26%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8813	88.13%
Carcinogenicity (trinary)	Non-required	0.5903	59.03%
Eye corrosion	-	0.9741	97.41%
Eye irritation	-	0.8581	85.81%
Skin irritation	-	0.7498	74.98%
Skin corrosion	-	0.9513	95.13%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5928	59.28%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	-	0.5037	50.37%
skin sensitisation	-	0.7743	77.43%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	+	0.4726	47.26%
Acute Oral Toxicity (c)	III	0.5680	56.80%
Estrogen receptor binding	+	0.7135	71.35%
Androgen receptor binding	+	0.6092	60.92%
Thyroid receptor binding	+	0.5261	52.61%
Glucocorticoid receptor binding	+	0.7446	74.46%
Aromatase binding	+	0.5648	56.48%
PPAR gamma	+	0.5868	58.68%
Honey bee toxicity	-	0.7924	79.24%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.8497	84.97%

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	98.11%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.06%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.22%	91.11%
CHEMBL2581	P07339	Cathepsin D	88.94%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.94%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	87.33%	94.73%
CHEMBL2996	Q05655	Protein kinase C delta	86.28%	97.79%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.37%	97.28%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.22%	93.65%

Plants that contains it

• Patrinia saniculifolia

Cross-Links

• PubChem: 10971969
• LOTUS: LTS0169729
• wikiData: Q105150754