Pterocarinin A

Details

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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

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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

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There are no found synonyms.

2D Structure

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2D Structure of Pterocarinin A

3D Structure

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ADMET Properties (via admetSAR 2)

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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

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
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

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Elaeagnus umbellata
Platycarya strobilacea
Pterocarya stenoptera
Purshia mexicana
Rhoiptelea chiliantha
Syzygium aromaticum

Cross-Links

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PubChem 14731325
LOTUS LTS0105563
wikiData Q104397092