Patriridoside D

Details

• Internal ID: 40dead9c-6dec-4a5f-aa76-1c8d9f1acfa9
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: (3aS,4R,5R,6aS)-5-methyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-3-carbaldehyde
• SMILES (Canonical): CC1CC2C(C1COC3C(C(C(C(O3)CO)O)O)O)C(=CO2)C=O
• SMILES (Isomeric): C[C@@H]1C[C@H]2[C@@H]([C@@H]1CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=CO2)C=O
• InChI: InChI=1S/C16H24O8/c1-7-2-10-12(8(3-17)5-22-10)9(7)6-23-16-15(21)14(20)13(19)11(4-18)24-16/h3,5,7,9-16,18-21H,2,4,6H2,1H3/t7-,9-,10+,11-,12-,13-,14+,15-,16-/m1/s1
• InChI Key: VQZLIWRZAATHOG-IMDJIWFOSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₄O₈
• Molecular Weight: 344.36 g/mol
• Exact Mass: 344.14711772 g/mol
• Topological Polar Surface Area (TPSA): 126.00 Ų
• XlogP: -1.30
• Atomic LogP (AlogP): -1.44
• H-Bond Acceptor: 8
• H-Bond Donor: 4
• Rotatable Bonds: 5

Synonyms

• CHEMBL2152442

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7326	73.26%
Caco-2	-	0.8839	88.39%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.8429	84.29%
Subcellular localzation	Mitochondria	0.7563	75.63%
OATP2B1 inhibitior	-	0.8584	85.84%
OATP1B1 inhibitior	+	0.7583	75.83%
OATP1B3 inhibitior	+	0.9595	95.95%
MATE1 inhibitior	-	0.9212	92.12%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8430	84.30%
P-glycoprotein inhibitior	-	0.8844	88.44%
P-glycoprotein substrate	-	0.8164	81.64%
CYP3A4 substrate	+	0.5596	55.96%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8450	84.50%
CYP3A4 inhibition	-	0.9711	97.11%
CYP2C9 inhibition	-	0.9270	92.70%
CYP2C19 inhibition	-	0.8738	87.38%
CYP2D6 inhibition	-	0.9131	91.31%
CYP1A2 inhibition	-	0.8267	82.67%
CYP2C8 inhibition	-	0.7601	76.01%
CYP inhibitory promiscuity	-	0.8681	86.81%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7005	70.05%
Eye corrosion	-	0.9873	98.73%
Eye irritation	-	0.9831	98.31%
Skin irritation	-	0.7685	76.85%
Skin corrosion	-	0.9535	95.35%
Ames mutagenesis	-	0.5991	59.91%
Human Ether-a-go-go-Related Gene inhibition	-	0.4866	48.66%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.6893	68.93%
skin sensitisation	-	0.8873	88.73%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.5727	57.27%
Acute Oral Toxicity (c)	III	0.4519	45.19%
Estrogen receptor binding	+	0.5571	55.71%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	-	0.5147	51.47%
Glucocorticoid receptor binding	-	0.6576	65.76%
Aromatase binding	-	0.5177	51.77%
PPAR gamma	-	0.5277	52.77%
Honey bee toxicity	-	0.8171	81.71%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6155	61.55%
Fish aquatic toxicity	+	0.9308	93.08%

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	97.03%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.47%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.86%	97.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.72%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	88.49%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.27%	95.56%
CHEMBL3714130	P46095	G-protein coupled receptor 6	84.80%	97.36%
CHEMBL226	P30542	Adenosine A1 receptor	83.02%	95.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.43%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.81%	97.25%
CHEMBL4208	P20618	Proteasome component C5	81.51%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.49%	99.17%

Plants that contains it

• Patrinia scabra

Cross-Links

• PubChem: 71454804
• NPASS: NPC37866
• ChEMBL: CHEMBL2152442