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[(7R,8S,17R,19R,26R,28S,29R,38R)-1,13,14,18,18,19,34,35,39,39-decahydroxy-2,5,10,20,23,31-hexaoxo-6,9,24,27,30,40,41-heptaoxanonacyclo[34.3.1.115,19.04,38.07,26.08,29.011,16.017,22.032,37]hentetraconta-3,11,13,15,21,32,34,36-octaen-28-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 56863397-0361-48fa-97ba-1531dbf6b093
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [(7R,8S,17R,19R,26R,28S,29R,38R)-1,13,14,18,18,19,34,35,39,39-decahydroxy-2,5,10,20,23,31-hexaoxo-6,9,24,27,30,40,41-heptaoxanonacyclo[34.3.1.115,19.04,38.07,26.08,29.011,16.017,22.032,37]hentetraconta-3,11,13,15,21,32,34,36-octaen-28-yl] 3,4,5-trihydroxybenzoate
SMILES (Canonical) C1C2C3C(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)OC(=O)C8=CC(=C(C9=C8C2C(=CC(=O)C(C2(O)O)(O9)O)C(=O)O1)O)O
SMILES (Isomeric) C1[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)OC(=O)C8=CC(=C(C9=C8[C@@H]2C(=CC(=O)[C@@](C2(O)O)(O9)O)C(=O)O1)O)O
InChI InChI=1S/C41H28O28/c42-13-1-8(2-14(43)24(13)48)32(51)67-37-31-30-27(64-36(55)12-6-19(47)41(61)39(58,59)23(12)21-10(35(54)66-31)4-16(45)26(50)29(21)69-41)17(63-37)7-62-33(52)11-5-18(46)40(60)38(56,57)22(11)20-9(34(53)65-30)3-15(44)25(49)28(20)68-40/h1-6,17,22-23,27,30-31,37,42-45,48-50,56-61H,7H2/t17-,22+,23+,27-,30+,31-,37+,40+,41?/m1/s1
InChI Key GLTPIQXHYZOBOI-ZWZNRPBPSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H28O28
Molecular Weight 968.60 g/mol
Exact Mass 968.07671023 g/mol
Topological Polar Surface Area (TPSA) 456.00 Ų
XlogP -3.30
Atomic LogP (AlogP) -3.85
H-Bond Acceptor 28
H-Bond Donor 13
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(7R,8S,17R,19R,26R,28S,29R,38R)-1,13,14,18,18,19,34,35,39,39-decahydroxy-2,5,10,20,23,31-hexaoxo-6,9,24,27,30,40,41-heptaoxanonacyclo[34.3.1.115,19.04,38.07,26.08,29.011,16.017,22.032,37]hentetraconta-3,11,13,15,21,32,34,36-octaen-28-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 + 0.7612 76.12%
Caco-2 - 0.8734 87.34%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.6690 66.90%
OATP2B1 inhibitior - 0.7151 71.51%
OATP1B1 inhibitior + 0.7637 76.37%
OATP1B3 inhibitior + 0.9429 94.29%
MATE1 inhibitior - 0.5800 58.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.8681 86.81%
P-glycoprotein inhibitior + 0.7481 74.81%
P-glycoprotein substrate + 0.5676 56.76%
CYP3A4 substrate + 0.6805 68.05%
CYP2C9 substrate - 0.7979 79.79%
CYP2D6 substrate - 0.8687 86.87%
CYP3A4 inhibition - 0.8235 82.35%
CYP2C9 inhibition - 0.5802 58.02%
CYP2C19 inhibition - 0.5313 53.13%
CYP2D6 inhibition - 0.8388 83.88%
CYP1A2 inhibition - 0.7992 79.92%
CYP2C8 inhibition + 0.6983 69.83%
CYP inhibitory promiscuity - 0.7826 78.26%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6394 63.94%
Eye corrosion - 0.9868 98.68%
Eye irritation - 0.8950 89.50%
Skin irritation - 0.7325 73.25%
Skin corrosion - 0.9394 93.94%
Ames mutagenesis + 0.5809 58.09%
Human Ether-a-go-go-Related Gene inhibition - 0.3847 38.47%
Micronuclear + 0.7733 77.33%
Hepatotoxicity - 0.5822 58.22%
skin sensitisation - 0.7419 74.19%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.8062 80.62%
Acute Oral Toxicity (c) III 0.4653 46.53%
Estrogen receptor binding + 0.7937 79.37%
Androgen receptor binding + 0.7668 76.68%
Thyroid receptor binding + 0.5477 54.77%
Glucocorticoid receptor binding + 0.5746 57.46%
Aromatase binding + 0.5761 57.61%
PPAR gamma + 0.7416 74.16%
Honey bee toxicity - 0.7445 74.45%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6600 66.00%
Fish aquatic toxicity + 0.9721 97.21%

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 99.68% 91.11%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 91.89% 83.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.76% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.12% 89.00%
CHEMBL1951 P21397 Monoamine oxidase A 89.64% 91.49%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.77% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.72% 94.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.23% 92.94%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.90% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.75% 99.23%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.76% 91.07%
CHEMBL340 P08684 Cytochrome P450 3A4 83.95% 91.19%
CHEMBL2581 P07339 Cathepsin D 83.71% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.09% 95.89%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 82.03% 94.42%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 81.12% 90.24%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 80.73% 96.09%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.38% 97.33%

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.
Erodium cicutarium
Geranium thunbergii

Cross-Links

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PubChem 163186482
LOTUS LTS0131581
wikiData Q105011279