PlantaeDB Logo
Login Sign-up

phyllanemblinin C

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

Top
Internal ID 2bf8b2d8-360f-4620-bbba-965734500066
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name (4R,5S,7R,25S,26R,29S,30S,31S)-29-(carboxymethyl)-13,14,15,18,19,20,31,34,35-nonahydroxy-2,10,23,28-tetraoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,32-hexaoxaheptacyclo[28.6.1.04,25.07,26.011,16.017,22.033,37]heptatriaconta-1(36),11,13,15,17,19,21,33(37),34-nonaene-31-carboxylic acid
SMILES (Canonical) C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C(C(C(=O)O3)CC(=O)O)C(O6)(C(=O)O)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O
SMILES (Isomeric) C1[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5[C@H]([C@@H](C(=O)O3)CC(=O)O)[C@](O6)(C(=O)O)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O
InChI InChI=1S/C41H30O28/c42-13-1-8(2-14(43)24(13)49)34(55)68-39-33-32-30(65-38(59)12(6-19(47)48)23-22-11(37(58)67-33)5-17(46)27(52)31(22)69-41(23,62)40(60)61)18(64-39)7-63-35(56)9-3-15(44)25(50)28(53)20(9)21-10(36(57)66-32)4-16(45)26(51)29(21)54/h1-5,12,18,23,30,32-33,39,42-46,49-54,62H,6-7H2,(H,47,48)(H,60,61)/t12-,18+,23-,30+,32-,33+,39-,41-/m0/s1
InChI Key JPFWNDBMKIVWMS-GRVYUTMBSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C41H30O28
Molecular Weight 970.70 g/mol
Exact Mass 970.09236030 g/mol
Topological Polar Surface Area (TPSA) 467.00 Ų
XlogP 0.10
Atomic LogP (AlogP) -0.12
H-Bond Acceptor 26
H-Bond Donor 14
Rotatable Bonds 5

Synonyms

Top
CHEMBL501660

2D Structure

Top
2D Structure of phyllanemblinin C

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5967 59.67%
Caco-2 - 0.8852 88.52%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.6360 63.60%
OATP2B1 inhibitior - 0.7105 71.05%
OATP1B1 inhibitior + 0.7532 75.32%
OATP1B3 inhibitior + 0.9318 93.18%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.8776 87.76%
P-glycoprotein inhibitior + 0.7404 74.04%
P-glycoprotein substrate + 0.6327 63.27%
CYP3A4 substrate + 0.6866 68.66%
CYP2C9 substrate - 0.6002 60.02%
CYP2D6 substrate - 0.8654 86.54%
CYP3A4 inhibition - 0.7614 76.14%
CYP2C9 inhibition - 0.8472 84.72%
CYP2C19 inhibition - 0.8366 83.66%
CYP2D6 inhibition - 0.8618 86.18%
CYP1A2 inhibition - 0.9097 90.97%
CYP2C8 inhibition + 0.7488 74.88%
CYP inhibitory promiscuity - 0.8563 85.63%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5715 57.15%
Eye corrosion - 0.9913 99.13%
Eye irritation - 0.8917 89.17%
Skin irritation - 0.7969 79.69%
Skin corrosion - 0.9462 94.62%
Ames mutagenesis - 0.5008 50.08%
Human Ether-a-go-go-Related Gene inhibition + 0.6753 67.53%
Micronuclear + 0.7092 70.92%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation - 0.8418 84.18%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.8290 82.90%
Acute Oral Toxicity (c) III 0.5493 54.93%
Estrogen receptor binding + 0.8054 80.54%
Androgen receptor binding + 0.7718 77.18%
Thyroid receptor binding - 0.5093 50.93%
Glucocorticoid receptor binding + 0.5502 55.02%
Aromatase binding + 0.5429 54.29%
PPAR gamma + 0.7304 73.04%
Honey bee toxicity - 0.7662 76.62%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.8920 89.20%

Targets

Top

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 99.21% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 94.24% 91.49%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 93.49% 95.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.69% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.43% 89.00%
CHEMBL2581 P07339 Cathepsin D 91.67% 98.95%
CHEMBL1781 P11387 DNA topoisomerase I 90.35% 97.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 90.21% 99.15%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.51% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.32% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.23% 94.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.92% 96.09%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 87.21% 83.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.65% 96.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.29% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 84.19% 91.19%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.16% 99.17%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 82.82% 91.71%
CHEMBL3194 P02766 Transthyretin 81.67% 90.71%
CHEMBL4530 P00488 Coagulation factor XIII 81.13% 96.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.96% 97.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.83% 91.07%

Plants that contains it

Top
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.
Phyllanthus emblica

Cross-Links

Top
PubChem 44576229
NPASS NPC25986
LOTUS LTS0059824
wikiData Q105132701