PlantaeDB Logo
Login Sign-up

[(10R,11S,12R,13S,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 2-[6-[[(10R,11S,12R,13S,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxycarbonyl]-2,3,4-trihydroxyphenyl]-3,4,5-trihydroxybenzoate

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 a40b4a16-9fca-4f79-b053-68cebba275b8
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [(10R,11S,12R,13S,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 2-[6-[[(10R,11S,12R,13S,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxycarbonyl]-2,3,4-trihydroxyphenyl]-3,4,5-trihydroxybenzoate
SMILES (Canonical) C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3C4=C(C(=C(C=C4C(=O)OC5C(C6C(COC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O6)O)O)O)O)O)O)OC5OC(=O)C9=CC(=C(C(=C9)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2)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]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3C4=C(C(=C(C=C4C(=O)O[C@@H]5[C@H]([C@H]6[C@@H](COC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O6)O)O)O)O)O)O)O[C@H]5OC(=O)C9=CC(=C(C(=C9)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2)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/C82H58O52/c83-27-1-17(2-28(84)49(27)97)71(113)129-67-65-42(16-124-76(118)22-10-36(92)54(102)60(108)44(22)45-23(77(119)127-65)11-37(93)55(103)61(45)109)126-82(69(67)131-73(115)19-5-31(87)51(99)32(88)6-19)134-80(122)26-14-40(96)58(106)64(112)48(26)47-25(13-39(95)57(105)63(47)111)79(121)132-70-68(130-72(114)18-3-29(85)50(98)30(86)4-18)66-41(125-81(70)133-74(116)20-7-33(89)52(100)34(90)8-20)15-123-75(117)21-9-35(91)53(101)59(107)43(21)46-24(78(120)128-66)12-38(94)56(104)62(46)110/h1-14,41-42,65-70,81-112H,15-16H2/t41-,42-,65-,66-,67+,68+,69-,70-,81+,82+/m1/s1
InChI Key CQYQBRHCEZGSHD-QHNYOMBNSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C82H58O52
Molecular Weight 1875.30 g/mol
Exact Mass 1874.1894121 g/mol
Topological Polar Surface Area (TPSA) 888.00 Ų
XlogP 4.50
Atomic LogP (AlogP) 3.31
H-Bond Acceptor 52
H-Bond Donor 30
Rotatable Bonds 13

Synonyms

Top
SCHEMBL30515194

2D Structure

Top
2D Structure of [(10R,11S,12R,13S,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 2-[6-[[(10R,11S,12R,13S,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxycarbonyl]-2,3,4-trihydroxyphenyl]-3,4,5-trihydroxybenzoate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6436 64.36%
Caco-2 - 0.8565 85.65%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.6620 66.20%
OATP2B1 inhibitior - 0.8592 85.92%
OATP1B1 inhibitior + 0.7020 70.20%
OATP1B3 inhibitior + 0.9396 93.96%
MATE1 inhibitior + 0.5800 58.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8463 84.63%
P-glycoprotein inhibitior + 0.7437 74.37%
P-glycoprotein substrate - 0.6577 65.77%
CYP3A4 substrate + 0.6206 62.06%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8442 84.42%
CYP3A4 inhibition - 0.8893 88.93%
CYP2C9 inhibition - 0.8144 81.44%
CYP2C19 inhibition - 0.8340 83.40%
CYP2D6 inhibition - 0.9497 94.97%
CYP1A2 inhibition - 0.8972 89.72%
CYP2C8 inhibition + 0.6819 68.19%
CYP inhibitory promiscuity - 0.8251 82.51%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6665 66.65%
Eye corrosion - 0.9914 99.14%
Eye irritation - 0.8957 89.57%
Skin irritation - 0.8189 81.89%
Skin corrosion - 0.9505 95.05%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7524 75.24%
Micronuclear + 0.7933 79.33%
Hepatotoxicity - 0.6500 65.00%
skin sensitisation - 0.8727 87.27%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.7923 79.23%
Acute Oral Toxicity (c) III 0.4683 46.83%
Estrogen receptor binding + 0.6948 69.48%
Androgen receptor binding + 0.7423 74.23%
Thyroid receptor binding + 0.5984 59.84%
Glucocorticoid receptor binding + 0.6030 60.30%
Aromatase binding + 0.6133 61.33%
PPAR gamma + 0.7411 74.11%
Honey bee toxicity - 0.8371 83.71%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 0.9027 90.27%

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 98.89% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 97.10% 91.49%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 94.64% 83.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.48% 89.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 89.63% 95.17%
CHEMBL2581 P07339 Cathepsin D 89.52% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.28% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.19% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.13% 94.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 86.37% 99.15%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 85.59% 96.00%
CHEMBL3194 P02766 Transthyretin 84.61% 90.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.59% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.32% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.15% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.90% 95.89%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 83.63% 94.42%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.20% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 82.56% 91.19%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.47% 96.21%
CHEMBL4208 P20618 Proteasome component C5 82.15% 90.00%
CHEMBL3401 O75469 Pregnane X receptor 81.45% 94.73%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.30% 89.34%
CHEMBL5255 O00206 Toll-like receptor 4 81.16% 92.50%
CHEMBL4530 P00488 Coagulation factor XIII 80.42% 96.00%

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.
Tamarix senegalensis

Cross-Links

Top
PubChem 46886885
NPASS NPC469651
ChEMBL CHEMBL1096302
LOTUS LTS0026460
wikiData Q104968373