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[(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] 2-[[(1R,7R,8S,26R,28S,29R,38R)-1,13,14,15,18,19,34,35,39,39-decahydroxy-2,5,10,23,31-pentaoxo-28-(3,4,5-trihydroxybenzoyl)oxy-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11,13,15,17,19,21,32,34,36-decaen-20-yl]oxy]-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

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Internal ID 498867ed-2710-41b0-b493-1681ae1d3d1e
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [(10R,11S,12R,13S,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-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] 2-[[(1R,7R,8S,26R,28S,29R,38R)-1,13,14,15,18,19,34,35,39,39-decahydroxy-2,5,10,23,31-pentaoxo-28-(3,4,5-trihydroxybenzoyl)oxy-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11,13,15,17,19,21,32,34,36-decaen-20-yl]oxy]-3,4,5-trihydroxybenzoate
SMILES (Canonical) C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3OC4=C(C(=C5C(=C4)C(=O)OCC6C7C(C(C(O6)OC(=O)C8=CC(=C(C(=C8)O)O)O)OC(=O)C9=CC(=C(C2=C9C3C(=CC(=O)C(C3(O)O)(O2)O)C(=O)O7)O)O)OC(=O)C2=CC(=C(C(=C25)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(=C3OC4=C(C(=C5C(=C4)C(=O)OC[C@@H]6[C@@H]7[C@@H]([C@H]([C@@H](O6)OC(=O)C8=CC(=C(C(=C8)O)O)O)OC(=O)C9=CC(=C(C2=C9[C@@H]3C(=CC(=O)[C@@](C3(O)O)(O2)O)C(=O)O7)O)O)OC(=O)C2=CC(=C(C(=C25)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/C82H56O53/c83-26-1-16(2-27(84)47(26)95)69(109)129-65-62-38(14-122-72(112)19-7-32(89)50(98)56(104)41(19)42-20(74(114)127-62)8-33(90)51(99)57(42)105)126-80(67(65)131-70(110)17-3-28(85)48(96)29(86)4-17)134-78(118)25-11-35(92)53(101)60(108)61(25)124-37-12-23-44(59(107)55(37)103)43-21(9-34(91)52(100)58(43)106)75(115)130-66-63-39(15-123-73(23)113)125-79(133-71(111)18-5-30(87)49(97)31(88)6-18)68(66)132-76(116)22-10-36(93)54(102)64-45(22)46-24(77(117)128-63)13-40(94)82(121,135-64)81(46,119)120/h1-13,38-39,46,62-63,65-68,79-80,83-93,95-108,119-121H,14-15H2/t38-,39-,46+,62-,63-,65+,66+,67-,68-,79+,80+,82+/m1/s1
InChI Key OBBDHMVTFSWIHE-LQVNCHSGSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C82H56O53
Molecular Weight 1889.30 g/mol
Exact Mass 1888.1686766 g/mol
Topological Polar Surface Area (TPSA) 883.00 Ų
XlogP 1.80
Atomic LogP (AlogP) 0.97
H-Bond Acceptor 53
H-Bond Donor 28
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(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] 2-[[(1R,7R,8S,26R,28S,29R,38R)-1,13,14,15,18,19,34,35,39,39-decahydroxy-2,5,10,23,31-pentaoxo-28-(3,4,5-trihydroxybenzoyl)oxy-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11,13,15,17,19,21,32,34,36-decaen-20-yl]oxy]-3,4,5-trihydroxybenzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6927 69.27%
Caco-2 - 0.8551 85.51%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.6594 65.94%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7551 75.51%
OATP1B3 inhibitior + 0.9478 94.78%
MATE1 inhibitior - 0.6200 62.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9359 93.59%
P-glycoprotein inhibitior + 0.7423 74.23%
P-glycoprotein substrate + 0.7155 71.55%
CYP3A4 substrate + 0.7227 72.27%
CYP2C9 substrate - 0.8010 80.10%
CYP2D6 substrate - 0.8673 86.73%
CYP3A4 inhibition - 0.8856 88.56%
CYP2C9 inhibition - 0.6367 63.67%
CYP2C19 inhibition - 0.5354 53.54%
CYP2D6 inhibition - 0.8436 84.36%
CYP1A2 inhibition - 0.8124 81.24%
CYP2C8 inhibition + 0.8371 83.71%
CYP inhibitory promiscuity - 0.7866 78.66%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6099 60.99%
Eye corrosion - 0.9864 98.64%
Eye irritation - 0.8957 89.57%
Skin irritation - 0.7604 76.04%
Skin corrosion - 0.9377 93.77%
Ames mutagenesis - 0.5854 58.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7636 76.36%
Micronuclear + 0.7633 76.33%
Hepatotoxicity - 0.6572 65.72%
skin sensitisation - 0.7298 72.98%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.7623 76.23%
Acute Oral Toxicity (c) III 0.4792 47.92%
Estrogen receptor binding + 0.6633 66.33%
Androgen receptor binding + 0.7680 76.80%
Thyroid receptor binding + 0.6772 67.72%
Glucocorticoid receptor binding + 0.6902 69.02%
Aromatase binding + 0.6906 69.06%
PPAR gamma + 0.7491 74.91%
Honey bee toxicity - 0.6858 68.58%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9679 96.79%

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 99.51% 91.11%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 97.75% 95.17%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 96.75% 83.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.26% 94.00%
CHEMBL1951 P21397 Monoamine oxidase A 92.43% 91.49%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.54% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.36% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.30% 86.33%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 90.76% 99.15%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.64% 97.09%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 89.54% 94.42%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.70% 99.23%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 87.61% 97.21%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 86.01% 96.38%
CHEMBL2581 P07339 Cathepsin D 85.74% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.52% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 85.21% 91.19%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 84.55% 96.00%
CHEMBL3194 P02766 Transthyretin 84.00% 90.71%
CHEMBL2535 P11166 Glucose transporter 83.58% 98.75%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.66% 91.07%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 82.61% 96.09%
CHEMBL4208 P20618 Proteasome component C5 81.76% 90.00%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 81.66% 95.78%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.53% 92.62%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.41% 92.94%
CHEMBL4530 P00488 Coagulation factor XIII 80.88% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.28% 99.17%

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.
Euphorbia prostrata

Cross-Links

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PubChem 16143250
LOTUS LTS0015559
wikiData Q105188928