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[(10R,13R,14R,15S)-4,5,6,11,19,20,21-heptahydroxy-8,17-dioxo-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] 2-[[(1R,2S,19R,20S,22R)-14-[6-[[(10R,11R,13R,14R,15S)-4,5,6,11,19,20,21-heptahydroxy-8,17-dioxo-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]oxycarbonyl]-2,3,4-trihydroxyphenoxy]-7,8,9,12,13,29,30,33,34,35-decahydroxy-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-28-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 9eb959ab-6620-40a5-b24d-b4082e8523ca
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [(10R,13R,14R,15S)-4,5,6,11,19,20,21-heptahydroxy-8,17-dioxo-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] 2-[[(1R,2S,19R,20S,22R)-14-[6-[[(10R,11R,13R,14R,15S)-4,5,6,11,19,20,21-heptahydroxy-8,17-dioxo-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]oxycarbonyl]-2,3,4-trihydroxyphenoxy]-7,8,9,12,13,29,30,33,34,35-decahydroxy-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-28-yl]oxy]-3,4,5-trihydroxybenzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C109H76O70/c110-33-1-20(2-34(111)60(33)124)94(147)162-17-49-85(88-91(107(160)167-49)176-105(158)58-25(9-41(118)67(131)79(58)143)23-7-39(116)65(129)77(141)56(23)103(156)174-88)171-101(154)31-13-45(122)69(133)81(145)83(31)165-47-15-29-54(75(139)71(47)135)52-27(11-43(120)63(127)73(52)137)98(151)170-87-51(19-164-97(29)150)169-109(179-96(149)22-5-37(114)62(126)38(115)6-22)93-90(87)173-99(152)28-12-44(121)64(128)74(138)53(28)55-30(100(153)178-93)16-48(72(136)76(55)140)166-84-32(14-46(123)70(134)82(84)146)102(155)172-86-50(18-163-95(148)21-3-35(112)61(125)36(113)4-21)168-108(161)92-89(86)175-104(157)57-24(8-40(117)66(130)78(57)142)26-10-42(119)68(132)80(144)59(26)106(159)177-92/h1-16,49-51,85-93,107-146,160-161H,17-19H2/t49-,50-,51-,85-,86-,87-,88+,89+,90+,91-,92-,93-,107?,108-,109+/m1/s1
InChI Key QNBAVILJIFYBON-BDXZDQLNSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C109H76O70
Molecular Weight 2505.70 g/mol
Exact Mass 2505.2420806 g/mol
Topological Polar Surface Area (TPSA) 1180.00 Ų
XlogP 6.70
Atomic LogP (AlogP) 3.82
H-Bond Acceptor 70
H-Bond Donor 39
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(10R,13R,14R,15S)-4,5,6,11,19,20,21-heptahydroxy-8,17-dioxo-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] 2-[[(1R,2S,19R,20S,22R)-14-[6-[[(10R,11R,13R,14R,15S)-4,5,6,11,19,20,21-heptahydroxy-8,17-dioxo-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]oxycarbonyl]-2,3,4-trihydroxyphenoxy]-7,8,9,12,13,29,30,33,34,35-decahydroxy-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-28-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 - 0.7541 75.41%
Caco-2 - 0.8548 85.48%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.5781 57.81%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior - 0.3374 33.74%
OATP1B3 inhibitior + 0.9421 94.21%
MATE1 inhibitior - 0.6000 60.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.8734 87.34%
P-glycoprotein inhibitior + 0.7420 74.20%
P-glycoprotein substrate + 0.6011 60.11%
CYP3A4 substrate + 0.6924 69.24%
CYP2C9 substrate - 0.5977 59.77%
CYP2D6 substrate - 0.8620 86.20%
CYP3A4 inhibition - 0.8890 88.90%
CYP2C9 inhibition - 0.8086 80.86%
CYP2C19 inhibition - 0.8373 83.73%
CYP2D6 inhibition - 0.9180 91.80%
CYP1A2 inhibition - 0.9104 91.04%
CYP2C8 inhibition + 0.7928 79.28%
CYP inhibitory promiscuity - 0.8220 82.20%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6493 64.93%
Eye corrosion - 0.9916 99.16%
Eye irritation - 0.8955 89.55%
Skin irritation - 0.8424 84.24%
Skin corrosion - 0.9608 96.08%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7755 77.55%
Micronuclear + 0.6633 66.33%
Hepatotoxicity - 0.7375 73.75%
skin sensitisation - 0.8705 87.05%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.9078 90.78%
Acute Oral Toxicity (c) III 0.4860 48.60%
Estrogen receptor binding + 0.6193 61.93%
Androgen receptor binding + 0.7329 73.29%
Thyroid receptor binding + 0.7034 70.34%
Glucocorticoid receptor binding + 0.7348 73.48%
Aromatase binding + 0.7073 70.73%
PPAR gamma + 0.7809 78.09%
Honey bee toxicity - 0.7289 72.89%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5549 55.49%
Fish aquatic toxicity + 0.8813 88.13%

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
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 99.27% 95.17%
CHEMBL1951 P21397 Monoamine oxidase A 98.50% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.17% 91.11%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 96.99% 83.00%
CHEMBL220 P22303 Acetylcholinesterase 95.16% 94.45%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 94.61% 97.21%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.67% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.92% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.02% 99.17%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 91.01% 96.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.13% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.73% 89.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 88.22% 89.34%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 86.74% 95.64%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.49% 95.56%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 86.21% 99.15%
CHEMBL3401 O75469 Pregnane X receptor 86.12% 94.73%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.05% 99.23%
CHEMBL3194 P02766 Transthyretin 84.55% 90.71%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.09% 95.50%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.62% 96.09%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 82.99% 94.42%
CHEMBL3891 P07384 Calpain 1 82.78% 93.04%
CHEMBL1899 P46098 Serotonin 3a (5-HT3a) receptor 82.69% 100.00%
CHEMBL2581 P07339 Cathepsin D 82.60% 98.95%
CHEMBL5255 O00206 Toll-like receptor 4 82.60% 92.50%
CHEMBL4208 P20618 Proteasome component C5 82.47% 90.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.67% 95.89%

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.
Pleroma semidecandrum

Cross-Links

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PubChem 100974049
LOTUS LTS0044263
wikiData Q105224313