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2-[[(10S,11R,12R,13S,15R)-13-[2-[(14R,15S,19S)-14-[(10R,11S)-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-19-yl]-3,4,5-trihydroxybenzoyl]oxy-3,4,5,11,12,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-21-yl]oxy]-3,4,5-trihydroxybenzoic acid

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 b79318ff-2495-4be3-bb7f-eb3df34b34ca
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name 2-[[(10S,11R,12R,13S,15R)-13-[2-[(14R,15S,19S)-14-[(10R,11S)-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-19-yl]-3,4,5-trihydroxybenzoyl]oxy-3,4,5,11,12,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-21-yl]oxy]-3,4,5-trihydroxybenzoic acid
SMILES (Canonical) C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3C4C5C(OC(=O)C6=CC(=C(C(=C6C7=C(C4=C(C(=C7O)O)O)C(=O)O5)O)O)O)C8C(COC(=O)C9=CC(=C(C(=C9C2=C(C(=C(C=C2C(=O)O8)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=C(C(=C(C=C2C(=O)O1)OC1=C(C(=C(C=C1C(=O)O)O)O)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(=C3[C@@H]4[C@H]5[C@@H](OC(=O)C6=CC(=C(C(=C6C7=C(C4=C(C(=C7O)O)O)C(=O)O5)O)O)O)[C@H]8[C@H](COC(=O)C9=CC(=C(C(=C9C2=C(C(=C(C=C2C(=O)O8)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=C(C(=C(C=C2C(=O)O1)OC1=C(C(=C(C=C1C(=O)O)O)O)O)O)O)O)O)O
InChI InChI=1S/C75H52O48/c76-20-1-12(2-21(77)41(20)84)67(106)117-30-11-115-68(107)13-3-22(78)42(85)49(92)31(13)32-15(5-24(80)43(86)50(32)93)71(110)120-63(30)65-64-39(38-40(74(113)121-64)37(55(98)57(100)56(38)99)35-16(72(111)122-65)6-25(81)45(88)52(35)95)36-17(7-26(82)46(89)53(36)96)73(112)123-75-60(103)59(102)62-29(118-75)10-114-69(108)18-9-28(116-61-19(66(104)105)8-27(83)47(90)58(61)101)48(91)54(97)34(18)33-14(70(109)119-62)4-23(79)44(87)51(33)94/h1-9,29-30,39,59-60,62-65,75-103H,10-11H2,(H,104,105)/t29-,30+,39+,59-,60-,62-,63-,64+,65+,75+/m1/s1
InChI Key BVIDHDDVWCBYDM-WPJZVOSHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C75H52O48
Molecular Weight 1721.20 g/mol
Exact Mass 1720.1628034 g/mol
Topological Polar Surface Area (TPSA) 833.00 Ų
XlogP 2.30
Atomic LogP (AlogP) 2.35
H-Bond Acceptor 47
H-Bond Donor 29
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[(10S,11R,12R,13S,15R)-13-[2-[(14R,15S,19S)-14-[(10R,11S)-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-19-yl]-3,4,5-trihydroxybenzoyl]oxy-3,4,5,11,12,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-21-yl]oxy]-3,4,5-trihydroxybenzoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5715 57.15%
Caco-2 - 0.8566 85.66%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.6466 64.66%
OATP2B1 inhibitior - 0.8597 85.97%
OATP1B1 inhibitior + 0.7706 77.06%
OATP1B3 inhibitior + 0.9671 96.71%
MATE1 inhibitior - 0.7000 70.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.8239 82.39%
P-glycoprotein inhibitior + 0.7415 74.15%
P-glycoprotein substrate + 0.6468 64.68%
CYP3A4 substrate + 0.6972 69.72%
CYP2C9 substrate - 0.8047 80.47%
CYP2D6 substrate - 0.8668 86.68%
CYP3A4 inhibition - 0.8973 89.73%
CYP2C9 inhibition - 0.7610 76.10%
CYP2C19 inhibition - 0.8328 83.28%
CYP2D6 inhibition - 0.9256 92.56%
CYP1A2 inhibition - 0.8879 88.79%
CYP2C8 inhibition + 0.8419 84.19%
CYP inhibitory promiscuity - 0.8132 81.32%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6485 64.85%
Eye corrosion - 0.9922 99.22%
Eye irritation - 0.8960 89.60%
Skin irritation - 0.8232 82.32%
Skin corrosion - 0.9513 95.13%
Ames mutagenesis - 0.5254 52.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7780 77.80%
Micronuclear + 0.7733 77.33%
Hepatotoxicity - 0.7000 70.00%
skin sensitisation - 0.8976 89.76%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.6617 66.17%
Acute Oral Toxicity (c) III 0.4319 43.19%
Estrogen receptor binding + 0.6905 69.05%
Androgen receptor binding + 0.7420 74.20%
Thyroid receptor binding + 0.6024 60.24%
Glucocorticoid receptor binding + 0.6020 60.20%
Aromatase binding + 0.6273 62.73%
PPAR gamma + 0.7430 74.30%
Honey bee toxicity - 0.6837 68.37%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6900 69.00%
Fish aquatic toxicity + 0.9050 90.50%

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 98.19% 91.11%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 97.96% 95.17%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 96.86% 83.00%
CHEMBL1951 P21397 Monoamine oxidase A 95.36% 91.49%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 95.27% 99.15%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.54% 94.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.51% 99.17%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 94.50% 96.38%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.49% 99.23%
CHEMBL2535 P11166 Glucose transporter 92.63% 98.75%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 92.08% 95.78%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 91.78% 94.42%
CHEMBL3194 P02766 Transthyretin 90.85% 90.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.95% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.55% 95.56%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 89.32% 97.21%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.08% 89.00%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 88.36% 96.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.37% 95.89%
CHEMBL1899 P46098 Serotonin 3a (5-HT3a) receptor 84.27% 100.00%
CHEMBL2581 P07339 Cathepsin D 84.26% 98.95%
CHEMBL213 P08588 Beta-1 adrenergic receptor 83.67% 95.56%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 82.34% 83.57%
CHEMBL1811 P34995 Prostanoid EP1 receptor 81.78% 95.71%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 81.65% 91.71%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.54% 92.62%
CHEMBL4530 P00488 Coagulation factor XIII 80.75% 96.00%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 80.65% 97.31%
CHEMBL4208 P20618 Proteasome component C5 80.53% 90.00%
CHEMBL245 P20309 Muscarinic acetylcholine receptor M3 80.06% 97.53%

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.
Elaeagnus umbellata

Cross-Links

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PubChem 100936654
LOTUS LTS0037490
wikiData Q104946584