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[(1S,8R,10S,11R,28S,29R)-1,16,17,18,21,22,23,34,35,39,39-undecahydroxy-2,5,13,26,31-pentaoxo-6,9,12,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.08,29.011,28.014,19.020,25.032,37]tetraconta-3,14,16,18,20,22,24,32,34,36-decaen-10-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 f46f8b6d-a9ed-45ea-80f4-e22b31cc6c7d
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [(1S,8R,10S,11R,28S,29R)-1,16,17,18,21,22,23,34,35,39,39-undecahydroxy-2,5,13,26,31-pentaoxo-6,9,12,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.08,29.011,28.014,19.020,25.032,37]tetraconta-3,14,16,18,20,22,24,32,34,36-decaen-10-yl] 3,4,5-trihydroxybenzoate
SMILES (Canonical) C1C2C(C3C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O3)O)O)O)O)O)O)OC(=O)C7=CC(=C(C8=C7C9C(=CC(=O)C(C9(O)O)(O8)O)C(=O)O1)O)O
SMILES (Isomeric) C1[C@@H]2[C@H]([C@H]3[C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O3)O)O)O)O)O)O)OC(=O)C7=CC(=C(C8=C7C9C(=CC(=O)[C@](C9(O)O)(O8)O)C(=O)O1)O)O
InChI InChI=1S/C41H28O27/c42-13-1-8(2-14(43)24(13)48)34(54)67-39-33-32(65-36(56)9-3-15(44)25(49)28(52)20(9)21-10(37(57)66-33)4-16(45)26(50)29(21)53)30-18(63-39)7-62-35(55)12-6-19(47)41(61)40(59,60)23(12)22-11(38(58)64-30)5-17(46)27(51)31(22)68-41/h1-6,18,23,30,32-33,39,42-46,48-53,59-61H,7H2/t18-,23?,30-,32+,33-,39+,41-/m1/s1
InChI Key BASPTXMVZRITQV-YEIDWJMESA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H28O27
Molecular Weight 952.60 g/mol
Exact Mass 952.08179561 g/mol
Topological Polar Surface Area (TPSA) 450.00 Ų
XlogP -0.60
Atomic LogP (AlogP) -1.10
H-Bond Acceptor 27
H-Bond Donor 14
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,8R,10S,11R,28S,29R)-1,16,17,18,21,22,23,34,35,39,39-undecahydroxy-2,5,13,26,31-pentaoxo-6,9,12,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.08,29.011,28.014,19.020,25.032,37]tetraconta-3,14,16,18,20,22,24,32,34,36-decaen-10-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 - 0.8787 87.87%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.6690 66.90%
OATP2B1 inhibitior - 0.7104 71.04%
OATP1B1 inhibitior + 0.7514 75.14%
OATP1B3 inhibitior + 0.9429 94.29%
MATE1 inhibitior - 0.5800 58.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.7750 77.50%
P-glycoprotein inhibitior + 0.7429 74.29%
P-glycoprotein substrate + 0.5860 58.60%
CYP3A4 substrate + 0.6925 69.25%
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 + 0.7409 74.09%
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 - 0.8925 89.25%
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 - 0.3958 39.58%
Micronuclear + 0.7733 77.33%
Hepatotoxicity - 0.6447 64.47%
skin sensitisation - 0.7419 74.19%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.7960 79.60%
Acute Oral Toxicity (c) III 0.4653 46.53%
Estrogen receptor binding + 0.7716 77.16%
Androgen receptor binding + 0.7668 76.68%
Thyroid receptor binding + 0.5161 51.61%
Glucocorticoid receptor binding + 0.5716 57.16%
Aromatase binding + 0.5782 57.82%
PPAR gamma + 0.7270 72.70%
Honey bee toxicity - 0.7427 74.27%
Biodegradation - 0.8500 85.00%
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 99.71% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.27% 89.00%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 91.89% 83.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.43% 94.00%
CHEMBL1951 P21397 Monoamine oxidase A 90.36% 91.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.12% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.77% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.55% 99.23%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 87.45% 95.17%
CHEMBL2581 P07339 Cathepsin D 87.35% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.90% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.83% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.68% 92.94%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.52% 99.15%
CHEMBL340 P08684 Cytochrome P450 3A4 84.34% 91.19%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.10% 91.07%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 81.15% 94.42%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.56% 92.62%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 80.50% 96.00%
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.
Bredia tuberculata

Cross-Links

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PubChem 101676661
LOTUS LTS0253455
wikiData Q104922392