Pariin M

Details

• Internal ID: a6d6b947-eb4c-45ad-ae98-5dc9691ac5e5
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [(10R,11R,13R,14R,15S)-3,4,5,11,20,21,22-heptahydroxy-8,17-dioxo-14-(3,4,5-trihydroxybenzoyl)oxy-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-13-yl]methyl 3,4,5-trihydroxybenzoate
• SMILES (Canonical): C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C3C(C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O
• SMILES (Isomeric): C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@H]3[C@H]([C@@H](O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O
• InChI: InChI=1S/C34H26O22/c35-12-1-8(2-13(36)21(12)41)30(47)52-7-18-27(54-31(48)9-3-14(37)22(42)15(38)4-9)28-29(34(51)53-18)56-33(50)11-6-17(40)24(44)26(46)20(11)19-10(32(49)55-28)5-16(39)23(43)25(19)45/h1-6,18,27-29,34-46,51H,7H2/t18-,27-,28+,29-,34-/m1/s1
• InChI Key: TYNMNHMNJMTUEU-JSAIFSMWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₂₆O₂₂
• Molecular Weight: 786.60 g/mol
• Exact Mass: 786.09157245 g/mol
• Topological Polar Surface Area (TPSA): 377.00 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 0.69
• H-Bond Acceptor: 22
• H-Bond Donor: 13
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7001	70.01%
Caco-2	-	0.8889	88.89%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6029	60.29%
OATP2B1 inhibitior	-	0.5634	56.34%
OATP1B1 inhibitior	-	0.5717	57.17%
OATP1B3 inhibitior	+	0.9256	92.56%
MATE1 inhibitior	-	0.6400	64.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.7607	76.07%
P-glycoprotein inhibitior	+	0.7257	72.57%
P-glycoprotein substrate	-	0.8781	87.81%
CYP3A4 substrate	+	0.5843	58.43%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8499	84.99%
CYP3A4 inhibition	-	0.8343	83.43%
CYP2C9 inhibition	-	0.7890	78.90%
CYP2C19 inhibition	-	0.8760	87.60%
CYP2D6 inhibition	-	0.9185	91.85%
CYP1A2 inhibition	-	0.9109	91.09%
CYP2C8 inhibition	+	0.4491	44.91%
CYP inhibitory promiscuity	-	0.8395	83.95%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6934	69.34%
Eye corrosion	-	0.9918	99.18%
Eye irritation	-	0.8716	87.16%
Skin irritation	-	0.8114	81.14%
Skin corrosion	-	0.9615	96.15%
Ames mutagenesis	-	0.7423	74.23%
Human Ether-a-go-go-Related Gene inhibition	+	0.7745	77.45%
Micronuclear	+	0.6892	68.92%
Hepatotoxicity	-	0.6717	67.17%
skin sensitisation	-	0.8773	87.73%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.9096	90.96%
Acute Oral Toxicity (c)	III	0.5001	50.01%
Estrogen receptor binding	+	0.7848	78.48%
Androgen receptor binding	+	0.7196	71.96%
Thyroid receptor binding	-	0.4931	49.31%
Glucocorticoid receptor binding	+	0.5772	57.72%
Aromatase binding	-	0.5382	53.82%
PPAR gamma	+	0.6932	69.32%
Honey bee toxicity	-	0.8580	85.80%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.8967	89.67%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.77%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	97.17%	91.49%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	95.96%	95.64%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	94.64%	83.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.88%	86.33%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	90.16%	95.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.62%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	89.18%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.40%	94.00%
CHEMBL2581	P07339	Cathepsin D	87.73%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.58%	89.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.31%	89.34%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.88%	96.95%
CHEMBL3194	P02766	Transthyretin	85.74%	90.71%
CHEMBL4208	P20618	Proteasome component C5	82.85%	90.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.74%	99.23%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.14%	97.21%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.72%	99.15%
CHEMBL5255	O00206	Toll-like receptor 4	80.72%	92.50%

Plants that contains it

• Aframomum limbatum
• Andrographis paniculata
• Aristolochia zollingeriana
• Balanophora involucrata
• Bartramia pomiformis
• Beilschmiedia anacardioides
• Cedrus libani
• Cephalaria kotschyi
• Cercidiphyllum japonicum
• Cerinthe minor
• Craspidospermum verticillatum
• Dioscorea japonica
• Ehretia dicksonii
• Hypericum ascyron
• Ixeris stolonifera
• Jacobaea renardii
• Khaya ivorensis
• Khaya senegalensis
• Larix gmelinii var. gmelinii
• Lonicera caerulea
• Lotus japonicus
• Lupinus verbasciformis
• Mallotus japonicus
• Melaleuca rhaphiophylla
• Phyllagathis rotundifolia
• Pleroma semidecandrum
• Senna siamea
• Sextonia rubra
• Stachyurus praecox
• Triaenophora rupestris
• Virola multinervia

Cross-Links

• PubChem: 14284542
• NPASS: NPC3146
• LOTUS: LTS0104997
• wikiData: Q105267435