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[(1S,7R,9R,18R,19S,21R,22S)-7,8,8,12,13,22-hexahydroxy-3,6,16-trioxo-19-(3,4,5-trihydroxybenzoyl)oxy-2,17,20,23-tetraoxapentacyclo[16.3.1.17,11.04,9.010,15]tricosa-4,10,12,14-tetraen-21-yl]methyl 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 7dd41f72-2e98-453b-b045-fb03c8aa846d
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [(1S,7R,9R,18R,19S,21R,22S)-7,8,8,12,13,22-hexahydroxy-3,6,16-trioxo-19-(3,4,5-trihydroxybenzoyl)oxy-2,17,20,23-tetraoxapentacyclo[16.3.1.17,11.04,9.010,15]tricosa-4,10,12,14-tetraen-21-yl]methyl 3,4,5-trihydroxybenzoate
SMILES (Canonical) C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C7C(=CC(=O)C(C7(O)O)(O6)O)C(=O)O3)O)O)O
SMILES (Isomeric) C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5[C@@H]7C(=CC(=O)[C@@](C7(O)O)(O6)O)C(=O)O3)O)O)O
InChI InChI=1S/C34H26O23/c35-12-1-8(2-13(36)21(12)41)28(45)52-7-17-25-24(44)27(32(53-17)56-29(46)9-3-14(37)22(42)15(38)4-9)55-30(47)10-5-16(39)23(43)26-19(10)20-11(31(48)54-25)6-18(40)34(51,57-26)33(20,49)50/h1-6,17,20,24-25,27,32,35-39,41-44,49-51H,7H2/t17-,20+,24+,25-,27-,32+,34+/m1/s1
InChI Key MEFHUHXFKQKEBA-MULDTPMHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H26O23
Molecular Weight 802.60 g/mol
Exact Mass 802.08648707 g/mol
Topological Polar Surface Area (TPSA) 384.00 Ų
XlogP -1.50
Atomic LogP (AlogP) -2.06
H-Bond Acceptor 23
H-Bond Donor 12
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,7R,9R,18R,19S,21R,22S)-7,8,8,12,13,22-hexahydroxy-3,6,16-trioxo-19-(3,4,5-trihydroxybenzoyl)oxy-2,17,20,23-tetraoxapentacyclo[16.3.1.17,11.04,9.010,15]tricosa-4,10,12,14-tetraen-21-yl]methyl 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 - 0.5000 50.00%
Caco-2 - 0.8835 88.35%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.6691 66.91%
OATP2B1 inhibitior - 0.7118 71.18%
OATP1B1 inhibitior - 0.3357 33.57%
OATP1B3 inhibitior + 0.9471 94.71%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.8016 80.16%
P-glycoprotein inhibitior + 0.7296 72.96%
P-glycoprotein substrate - 0.5141 51.41%
CYP3A4 substrate + 0.6875 68.75%
CYP2C9 substrate - 0.8073 80.73%
CYP2D6 substrate - 0.8673 86.73%
CYP3A4 inhibition - 0.8378 83.78%
CYP2C9 inhibition - 0.5434 54.34%
CYP2C19 inhibition - 0.6132 61.32%
CYP2D6 inhibition - 0.8164 81.64%
CYP1A2 inhibition - 0.8197 81.97%
CYP2C8 inhibition + 0.7181 71.81%
CYP inhibitory promiscuity - 0.7086 70.86%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6403 64.03%
Eye corrosion - 0.9876 98.76%
Eye irritation - 0.8917 89.17%
Skin irritation - 0.7545 75.45%
Skin corrosion - 0.9412 94.12%
Ames mutagenesis + 0.5209 52.09%
Human Ether-a-go-go-Related Gene inhibition - 0.3637 36.37%
Micronuclear + 0.6892 68.92%
Hepatotoxicity - 0.7051 70.51%
skin sensitisation - 0.7858 78.58%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.9070 90.70%
Acute Oral Toxicity (c) III 0.4452 44.52%
Estrogen receptor binding + 0.7710 77.10%
Androgen receptor binding + 0.7663 76.63%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.5767 57.67%
Aromatase binding + 0.5692 56.92%
PPAR gamma + 0.7203 72.03%
Honey bee toxicity - 0.7510 75.10%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.9725 97.25%

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 99.67% 91.11%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 95.21% 83.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 94.94% 95.17%
CHEMBL1951 P21397 Monoamine oxidase A 91.39% 91.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.27% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.29% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.27% 89.00%
CHEMBL2581 P07339 Cathepsin D 89.41% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.93% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.41% 99.23%
CHEMBL5255 O00206 Toll-like receptor 4 85.34% 92.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.57% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 84.23% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.68% 97.09%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 82.44% 94.42%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.82% 97.33%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.66% 92.94%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 81.39% 95.64%
CHEMBL2535 P11166 Glucose transporter 81.33% 98.75%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.51% 99.17%
CHEMBL3194 P02766 Transthyretin 80.35% 90.71%

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.
Macaranga sinensis

Cross-Links

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PubChem 163037879
LOTUS LTS0233537
wikiData Q105162193