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Psidinin B

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 7fba146e-54c1-4e16-8bba-acabcd9ec855
Taxonomy Phenylpropanoids and polyketides > Tannins > Complex tannins
IUPAC Name 7,8,9,12,13,14,25,26,27,30,31,32,35,42,47-pentadecahydroxy-43-(3,4,5-trihydroxyphenyl)-3,18,21,38,44,51,54-heptaoxadodecacyclo[27.21.3.334,50.02,20.05,10.011,16.023,28.033,53.037,49.039,48.040,45.037,56]hexapentaconta-5,7,9,11,13,15,23,25,27,29(53),30,32,34,39(48),40(45),46-hexadecaene-4,17,22,36,52,55-hexone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C55H36O31/c56-14-7-21-10(3-20(62)44(81-21)9-1-15(57)33(63)16(58)2-9)45-26(14)31-47-48-46-22(8-80-50(75)11-4-17(59)34(64)37(67)23(11)24-12(52(77)83-46)5-18(60)35(65)38(24)68)82-51(76)13-6-19(61)36(66)39(69)25(13)27-29(53(78)85-48)28(41(71)43(73)40(27)70)30-32(54(79)84-47)55(31,86-45)49(74)42(30)72/h1-2,4-7,20,22,31-32,44,46-48,56-73H,3,8H2
InChI Key JWYWLEDKHVAFKH-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C55H36O31
Molecular Weight 1192.90 g/mol
Exact Mass 1192.12405435 g/mol
Topological Polar Surface Area (TPSA) 531.00 Ų
XlogP 1.50
Atomic LogP (AlogP) 2.13
H-Bond Acceptor 31
H-Bond Donor 18
Rotatable Bonds 1

Synonyms

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SCHEMBL29373480

2D Structure

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2D Structure of Psidinin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9521 95.21%
Caco-2 - 0.8730 87.30%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.7483 74.83%
OATP2B1 inhibitior - 0.8573 85.73%
OATP1B1 inhibitior + 0.8126 81.26%
OATP1B3 inhibitior + 0.9553 95.53%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.6778 67.78%
P-glycoprotein inhibitior + 0.7306 73.06%
P-glycoprotein substrate + 0.6810 68.10%
CYP3A4 substrate + 0.7081 70.81%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8221 82.21%
CYP3A4 inhibition - 0.7326 73.26%
CYP2C9 inhibition + 0.5424 54.24%
CYP2C19 inhibition - 0.6575 65.75%
CYP2D6 inhibition - 0.7770 77.70%
CYP1A2 inhibition - 0.7860 78.60%
CYP2C8 inhibition + 0.7750 77.50%
CYP inhibitory promiscuity - 0.7852 78.52%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5100 51.00%
Eye corrosion - 0.9878 98.78%
Eye irritation - 0.8969 89.69%
Skin irritation - 0.7158 71.58%
Skin corrosion - 0.9234 92.34%
Ames mutagenesis - 0.5054 50.54%
Human Ether-a-go-go-Related Gene inhibition + 0.6595 65.95%
Micronuclear + 0.8033 80.33%
Hepatotoxicity - 0.5037 50.37%
skin sensitisation - 0.7728 77.28%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity + 0.5157 51.57%
Acute Oral Toxicity (c) III 0.3957 39.57%
Estrogen receptor binding + 0.7831 78.31%
Androgen receptor binding + 0.7711 77.11%
Thyroid receptor binding + 0.5266 52.66%
Glucocorticoid receptor binding - 0.4856 48.56%
Aromatase binding + 0.6021 60.21%
PPAR gamma + 0.7487 74.87%
Honey bee toxicity - 0.6116 61.16%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity + 0.9715 97.15%

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 97.28% 91.49%
CHEMBL2581 P07339 Cathepsin D 94.97% 98.95%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 93.61% 96.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.01% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.86% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.70% 99.23%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 91.15% 93.40%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.82% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.30% 96.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.49% 95.89%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.43% 93.03%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.38% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.73% 95.56%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 85.35% 96.37%
CHEMBL3038469 P24941 CDK2/Cyclin A 85.26% 91.38%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.94% 99.15%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.61% 86.33%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.51% 92.88%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.35% 94.00%
CHEMBL4530 P00488 Coagulation factor XIII 83.75% 96.00%
CHEMBL1929 P47989 Xanthine dehydrogenase 83.30% 96.12%
CHEMBL3401 O75469 Pregnane X receptor 81.16% 94.73%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 81.02% 96.11%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.93% 91.24%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 80.71% 85.11%

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.
Psidium guajava

Cross-Links

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PubChem 131752719
LOTUS LTS0254417
wikiData Q105136466