PlantaeDB Logo
Login Sign-up

[(10R,11S,13R,14R,15S)-3,4,5,20,21,22-hexahydroxy-8,17-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-13-[(3,4,5-trihydroxybenzoyl)oxymethyl]-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-14-yl] 3,4,5-trihydroxy-2-[[(1R,2S,19R,20S,22R)-7,8,9,12,13,28,29,30,33,34,35-undecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyl)oxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-14-yl]oxy]benzoate

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 24c7b8f8-a607-4dcd-a9e6-19b13618cc42
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [(10R,11S,13R,14R,15S)-3,4,5,20,21,22-hexahydroxy-8,17-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-13-[(3,4,5-trihydroxybenzoyl)oxymethyl]-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-14-yl] 3,4,5-trihydroxy-2-[[(1R,2S,19R,20S,22R)-7,8,9,12,13,28,29,30,33,34,35-undecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyl)oxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-14-yl]oxy]benzoate
SMILES (Canonical) C1C2C(C3C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O3)O)O)O)O)O)OC7=C(C(=C(C=C7C(=O)OC8C(OC(C9C8OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O9)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)COC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O
SMILES (Isomeric) C1[C@@H]2[C@H]([C@H]3[C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O3)O)O)O)O)O)OC7=C(C(=C(C=C7C(=O)O[C@@H]8[C@H](O[C@H]([C@H]9[C@H]8OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O9)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)COC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O
InChI InChI=1S/C82H56O52/c83-26-1-16(2-27(84)47(26)95)71(112)122-14-39-66(68-69(81(125-39)133-72(113)17-3-28(85)48(96)29(86)4-17)131-78(119)23-11-36(93)53(101)60(108)44(23)43-21(76(117)130-68)9-34(91)52(100)59(43)107)128-80(121)25-12-37(94)55(103)63(111)64(25)124-38-13-24-46(62(110)56(38)104)45-22(10-35(92)54(102)61(45)109)77(118)129-67-65-40(126-82(70(67)132-79(24)120)134-73(114)18-5-30(87)49(97)31(88)6-18)15-123-74(115)19-7-32(89)50(98)57(105)41(19)42-20(75(116)127-65)8-33(90)51(99)58(42)106/h1-13,39-40,65-70,81-111H,14-15H2/t39-,40-,65-,66-,67+,68+,69-,70-,81+,82+/m1/s1
InChI Key QWKVPQOCGYJDNW-KSIGNPRKSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C82H56O52
Molecular Weight 1873.30 g/mol
Exact Mass 1872.1737620 g/mol
Topological Polar Surface Area (TPSA) 877.00 Ų
XlogP 4.50
Atomic LogP (AlogP) 3.71
H-Bond Acceptor 52
H-Bond Donor 29
Rotatable Bonds 11

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [(10R,11S,13R,14R,15S)-3,4,5,20,21,22-hexahydroxy-8,17-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-13-[(3,4,5-trihydroxybenzoyl)oxymethyl]-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-14-yl] 3,4,5-trihydroxy-2-[[(1R,2S,19R,20S,22R)-7,8,9,12,13,28,29,30,33,34,35-undecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyl)oxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-14-yl]oxy]benzoate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5473 54.73%
Caco-2 - 0.8557 85.57%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.5982 59.82%
OATP2B1 inhibitior - 0.8593 85.93%
OATP1B1 inhibitior - 0.3501 35.01%
OATP1B3 inhibitior + 0.8837 88.37%
MATE1 inhibitior + 0.5600 56.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.8852 88.52%
P-glycoprotein inhibitior + 0.7426 74.26%
P-glycoprotein substrate + 0.5239 52.39%
CYP3A4 substrate + 0.6756 67.56%
CYP2C9 substrate - 0.7986 79.86%
CYP2D6 substrate - 0.8498 84.98%
CYP3A4 inhibition - 0.8855 88.55%
CYP2C9 inhibition - 0.8570 85.70%
CYP2C19 inhibition - 0.8038 80.38%
CYP2D6 inhibition - 0.9383 93.83%
CYP1A2 inhibition - 0.8914 89.14%
CYP2C8 inhibition + 0.7661 76.61%
CYP inhibitory promiscuity - 0.8376 83.76%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6668 66.68%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.8956 89.56%
Skin irritation - 0.8379 83.79%
Skin corrosion - 0.9595 95.95%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7655 76.55%
Micronuclear + 0.6933 69.33%
Hepatotoxicity - 0.7000 70.00%
skin sensitisation - 0.8282 82.82%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.6556 65.56%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.9163 91.63%
Acute Oral Toxicity (c) III 0.5329 53.29%
Estrogen receptor binding + 0.6842 68.42%
Androgen receptor binding + 0.7423 74.23%
Thyroid receptor binding + 0.6211 62.11%
Glucocorticoid receptor binding + 0.6350 63.50%
Aromatase binding + 0.6466 64.66%
PPAR gamma + 0.7420 74.20%
Honey bee toxicity - 0.7518 75.18%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5749 57.49%
Fish aquatic toxicity + 0.8776 87.76%

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
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 99.43% 95.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.42% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 98.03% 91.49%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 96.95% 83.00%
CHEMBL220 P22303 Acetylcholinesterase 96.44% 94.45%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 93.49% 97.21%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.22% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.69% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.82% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.04% 97.09%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.57% 96.95%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 87.54% 95.64%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.88% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.71% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 86.57% 94.73%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 86.37% 99.15%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.18% 95.50%
CHEMBL3194 P02766 Transthyretin 85.99% 90.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.55% 99.23%
CHEMBL5255 O00206 Toll-like receptor 4 84.49% 92.50%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 84.44% 89.34%
CHEMBL4208 P20618 Proteasome component C5 83.77% 90.00%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 83.65% 94.42%
CHEMBL3891 P07384 Calpain 1 82.78% 93.04%
CHEMBL1899 P46098 Serotonin 3a (5-HT3a) receptor 82.43% 100.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 81.54% 96.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.09% 95.89%
CHEMBL2581 P07339 Cathepsin D 80.90% 98.95%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 80.73% 95.78%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.36% 96.21%
CHEMBL340 P08684 Cytochrome P450 3A4 80.20% 91.19%

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.
Heterocentron subtriplinervium
Lonicera caerulea
Melastoma dodecandrum
Melastoma malabathricum
Melastoma malabathricum subsp. normale
Monochaetum multiflorum
Pleroma semidecandrum

Cross-Links

Top
PubChem 16166318
NPASS NPC294692
LOTUS LTS0083543
wikiData Q105229244