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[27-[5-[(3,4,5,19,20,21,24,25,26,36,37,38-Dodecahydroxy-8,16,29,34-tetraoxo-9,12,15,30,33-pentaoxaheptacyclo[33.3.1.02,7.010,32.013,31.017,22.023,28]nonatriaconta-1(39),2,4,6,17,19,21,23,25,27,35,37-dodecaen-11-yl)oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5,19,20,21,24,25,26,36,37,38-dodecahydroxy-8,16,29,34-tetraoxo-9,12,15,30,33-pentaoxaheptacyclo[33.3.1.02,7.010,32.013,31.017,22.023,28]nonatriaconta-1(39),2,4,6,17,19,21,23(28),24,26,35,37-dodecaen-11-yl] 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 6d4fcc52-dcce-49c2-9aa2-f3900ee47d2f
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [27-[5-[(3,4,5,19,20,21,24,25,26,36,37,38-dodecahydroxy-8,16,29,34-tetraoxo-9,12,15,30,33-pentaoxaheptacyclo[33.3.1.02,7.010,32.013,31.017,22.023,28]nonatriaconta-1(39),2,4,6,17,19,21,23,25,27,35,37-dodecaen-11-yl)oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5,19,20,21,24,25,26,36,37,38-dodecahydroxy-8,16,29,34-tetraoxo-9,12,15,30,33-pentaoxaheptacyclo[33.3.1.02,7.010,32.013,31.017,22.023,28]nonatriaconta-1(39),2,4,6,17,19,21,23(28),24,26,35,37-dodecaen-11-yl] 3,4,5-trihydroxybenzoate
SMILES (Canonical) C1C2C(C3C(C(O2)OC(=O)C4=CC(=C(C(=C4)OC5=C(C(=C(C6=C5C(=O)OC7C(COC(=O)C8=CC(=C(C(=C86)O)O)O)OC(C9C7OC(=O)C2=C(C(=C(C(=C2)C2=C(C(=C(C=C2C(=O)O9)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=CC(=C(C(=C2O)O)O)C(=O)O3)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) C1C2C(C3C(C(O2)OC(=O)C4=CC(=C(C(=C4)OC5=C(C(=C(C6=C5C(=O)OC7C(COC(=O)C8=CC(=C(C(=C86)O)O)O)OC(C9C7OC(=O)C2=C(C(=C(C(=C2)C2=C(C(=C(C=C2C(=O)O9)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=CC(=C(C(=C2O)O)O)C(=O)O3)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/C82H54O52/c83-25-1-14(2-26(84)47(25)95)71(112)133-81-70-68(130-79(120)24-6-17(44(92)61(109)46(24)94)37-19(76(117)132-70)8-29(87)50(98)55(37)103)65-35(126-81)13-123-74(115)21-10-31(89)53(101)58(106)40(21)41-42(80(121)128-65)66(63(111)62(110)59(41)107)124-33-4-15(3-27(85)48(33)96)72(113)134-82-69-67(129-78(119)23-5-16(43(91)60(108)45(23)93)36-18(75(116)131-69)7-28(86)49(97)54(36)102)64-34(125-82)12-122-73(114)20-9-30(88)51(99)56(104)38(20)39-22(77(118)127-64)11-32(90)52(100)57(39)105/h1-11,34-35,64-65,67-70,81-111H,12-13H2
InChI Key SGSLDKSUNBFVSD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C82H54O52
Molecular Weight 1871.30 g/mol
Exact Mass 1870.1581119 g/mol
Topological Polar Surface Area (TPSA) 877.00 Ų
XlogP 4.20
Atomic LogP (AlogP) 3.69
H-Bond Acceptor 52
H-Bond Donor 29
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [27-[5-[(3,4,5,19,20,21,24,25,26,36,37,38-Dodecahydroxy-8,16,29,34-tetraoxo-9,12,15,30,33-pentaoxaheptacyclo[33.3.1.02,7.010,32.013,31.017,22.023,28]nonatriaconta-1(39),2,4,6,17,19,21,23,25,27,35,37-dodecaen-11-yl)oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5,19,20,21,24,25,26,36,37,38-dodecahydroxy-8,16,29,34-tetraoxo-9,12,15,30,33-pentaoxaheptacyclo[33.3.1.02,7.010,32.013,31.017,22.023,28]nonatriaconta-1(39),2,4,6,17,19,21,23(28),24,26,35,37-dodecaen-11-yl] 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 + 0.5561 55.61%
Caco-2 - 0.8557 85.57%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.5967 59.67%
OATP2B1 inhibitior - 0.8601 86.01%
OATP1B1 inhibitior + 0.7353 73.53%
OATP1B3 inhibitior + 0.9345 93.45%
MATE1 inhibitior - 0.5600 56.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8553 85.53%
P-glycoprotein inhibitior + 0.7427 74.27%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.6746 67.46%
CYP2C9 substrate + 0.5906 59.06%
CYP2D6 substrate - 0.8596 85.96%
CYP3A4 inhibition - 0.8993 89.93%
CYP2C9 inhibition - 0.8682 86.82%
CYP2C19 inhibition - 0.8049 80.49%
CYP2D6 inhibition - 0.9340 93.40%
CYP1A2 inhibition - 0.8484 84.84%
CYP2C8 inhibition + 0.7595 75.95%
CYP inhibitory promiscuity - 0.8911 89.11%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6562 65.62%
Eye corrosion - 0.9905 99.05%
Eye irritation - 0.8956 89.56%
Skin irritation - 0.8145 81.45%
Skin corrosion - 0.9507 95.07%
Ames mutagenesis + 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7633 76.33%
Micronuclear + 0.7833 78.33%
Hepatotoxicity - 0.5500 55.00%
skin sensitisation - 0.8148 81.48%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.6667 66.67%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.7581 75.81%
Acute Oral Toxicity (c) III 0.5149 51.49%
Estrogen receptor binding + 0.6798 67.98%
Androgen receptor binding + 0.7403 74.03%
Thyroid receptor binding + 0.6112 61.12%
Glucocorticoid receptor binding + 0.6225 62.25%
Aromatase binding + 0.6448 64.48%
PPAR gamma + 0.7435 74.35%
Honey bee toxicity - 0.7455 74.55%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5051 50.51%
Fish aquatic toxicity + 0.8766 87.66%

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 99.12% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 98.89% 91.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.20% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.97% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.40% 99.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.82% 94.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 90.41% 99.15%
CHEMBL3194 P02766 Transthyretin 90.32% 90.71%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 89.93% 83.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 89.67% 95.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.61% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.25% 99.23%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 88.50% 96.21%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.64% 96.95%
CHEMBL2535 P11166 Glucose transporter 86.63% 98.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.96% 95.89%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 83.21% 97.21%
CHEMBL4208 P20618 Proteasome component C5 82.84% 90.00%
CHEMBL340 P08684 Cytochrome P450 3A4 82.75% 91.19%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 82.68% 95.78%
CHEMBL2002 P12268 Inosine-5'-monophosphate dehydrogenase 2 82.03% 98.21%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 81.89% 96.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.46% 97.09%
CHEMBL2581 P07339 Cathepsin D 81.02% 98.95%
CHEMBL4530 P00488 Coagulation factor XIII 80.93% 96.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.88% 100.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 80.59% 93.40%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 80.46% 80.33%

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.
Rubus adenotrichus

Cross-Links

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PubChem 163045919
LOTUS LTS0207763
wikiData Q105252577