Pterocarinin A

Details

• Internal ID: 3c4924c6-e050-44ae-a75c-bdc911e3a7b1
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [10-[2,3,4,7,8,9-hexahydroxy-12,17-dioxo-19-(2,3,4,5-tetrahydroxyoxan-2-yl)-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 3,4,5-trihydroxybenzoate
• SMILES (Canonical): C1C(C(C(C(O1)(C2C3C(OC(=O)C4=CC(=C(C(=C4C5=C(C2=C(C(=C5O)O)O)C(=O)O3)O)O)O)C6C(COC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O6)O)O)O)O)O)O)OC(=O)C9=CC(=C(C(=C9)O)O)O)O)O)O)O
• SMILES (Isomeric): C1C(C(C(C(O1)(C2C3C(OC(=O)C4=CC(=C(C(=C4C5=C(C2=C(C(=C5O)O)O)C(=O)O3)O)O)O)C6C(COC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O6)O)O)O)O)O)O)OC(=O)C9=CC(=C(C(=C9)O)O)O)O)O)O)O
• InChI: InChI=1S/C46H36O30/c47-12-1-8(2-13(48)26(12)53)41(65)73-18-7-71-42(66)9-3-14(49)27(54)31(58)19(9)20-10(4-15(50)28(55)32(20)59)43(67)74-37(18)39-38-25(46(70)40(64)30(57)17(52)6-72-46)24-23(45(69)75-38)22(34(61)36(63)35(24)62)21-11(44(68)76-39)5-16(51)29(56)33(21)60/h1-5,17-18,25,30,37-40,47-64,70H,6-7H2
• InChI Key: LXOYSAZBVCZIGP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₃₆O₃₀
• Molecular Weight: 1068.80 g/mol
• Exact Mass: 1068.12913973 g/mol
• Topological Polar Surface Area (TPSA): 525.00 Ų
• XlogP: -0.80
• Atomic LogP (AlogP): -0.81
• H-Bond Acceptor: 30
• H-Bond Donor: 19
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6163	61.63%
Caco-2	-	0.8869	88.69%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5423	54.23%
OATP2B1 inhibitior	-	0.7145	71.45%
OATP1B1 inhibitior	+	0.7678	76.78%
OATP1B3 inhibitior	+	0.9556	95.56%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.8521	85.21%
P-glycoprotein inhibitior	+	0.7099	70.99%
P-glycoprotein substrate	+	0.6235	62.35%
CYP3A4 substrate	+	0.6996	69.96%
CYP2C9 substrate	-	0.8078	80.78%
CYP2D6 substrate	-	0.8573	85.73%
CYP3A4 inhibition	-	0.9300	93.00%
CYP2C9 inhibition	-	0.9109	91.09%
CYP2C19 inhibition	-	0.8588	85.88%
CYP2D6 inhibition	-	0.9360	93.60%
CYP1A2 inhibition	-	0.9352	93.52%
CYP2C8 inhibition	+	0.6459	64.59%
CYP inhibitory promiscuity	-	0.9644	96.44%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6230	62.30%
Eye corrosion	-	0.9920	99.20%
Eye irritation	-	0.8957	89.57%
Skin irritation	-	0.8194	81.94%
Skin corrosion	-	0.9473	94.73%
Ames mutagenesis	+	0.5246	52.46%
Human Ether-a-go-go-Related Gene inhibition	+	0.7488	74.88%
Micronuclear	+	0.7633	76.33%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.9002	90.02%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.7694	76.94%
Acute Oral Toxicity (c)	III	0.4615	46.15%
Estrogen receptor binding	+	0.8355	83.55%
Androgen receptor binding	+	0.7374	73.74%
Thyroid receptor binding	+	0.5319	53.19%
Glucocorticoid receptor binding	+	0.5463	54.63%
Aromatase binding	+	0.5744	57.44%
PPAR gamma	+	0.7723	77.23%
Honey bee toxicity	-	0.6594	65.94%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.8744	87.44%

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	99.72%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	97.26%	91.49%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	96.19%	95.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.80%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.26%	94.00%
CHEMBL2581	P07339	Cathepsin D	91.59%	98.95%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	91.00%	83.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	90.99%	97.21%
CHEMBL2535	P11166	Glucose transporter	89.77%	98.75%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	88.77%	96.38%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	87.71%	96.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.68%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.30%	95.89%
CHEMBL4208	P20618	Proteasome component C5	86.81%	90.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.07%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.00%	86.33%
CHEMBL204	P00734	Thrombin	85.57%	96.01%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.53%	85.14%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	84.21%	94.42%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.57%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.44%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.89%	99.17%
CHEMBL3194	P02766	Transthyretin	82.14%	90.71%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.90%	92.62%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.14%	97.09%

Plants that contains it

• Elaeagnus umbellata
• Platycarya strobilacea
• Pterocarya stenoptera
• Purshia mexicana
• Rhoiptelea chiliantha
• Syzygium aromaticum

Cross-Links

• PubChem: 14731325
• LOTUS: LTS0105563
• wikiData: Q104397092