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2-[[1,13,14,18,19,20,34,35,39,39-Decahydroxy-2,5,10,23,31-pentaoxo-28-(3,4,5-trihydroxybenzoyl)oxy-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11,13,15,17,19,21,32,34,36-decaen-15-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 2045e233-2634-442f-9b4a-2ba7719c687f
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name 2-[[1,13,14,18,19,20,34,35,39,39-decahydroxy-2,5,10,23,31-pentaoxo-28-(3,4,5-trihydroxybenzoyl)oxy-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11,13,15,17,19,21,32,34,36-decaen-15-yl]oxy]-3,4,5-trihydroxybenzoic acid
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(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)OC1=C(C(=C(C=C1C(=O)O)O)O)O)O)O
SMILES (Isomeric) 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(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)OC1=C(C(=C(C=C1C(=O)O)O)O)O)O)O
InChI InChI=1S/C48H32O32/c49-15-1-9(2-16(50)27(15)56)41(65)79-46-39-38-35(76-45(69)13-7-22(55)48(72)47(70,71)26(13)25-12(44(68)78-39)5-20(54)31(60)37(25)80-48)21(74-46)8-73-42(66)10-3-17(51)28(57)32(61)23(10)24-11(43(67)77-38)4-19(53)30(59)36(24)75-34-14(40(63)64)6-18(52)29(58)33(34)62/h1-7,21,26,35,38-39,46,49-54,56-62,70-72H,8H2,(H,63,64)
InChI Key SQYLSPVQCZLQPM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H32O32
Molecular Weight 1120.70 g/mol
Exact Mass 1120.0876688 g/mol
Topological Polar Surface Area (TPSA) 537.00 Ų
XlogP -0.20
Atomic LogP (AlogP) -0.20
H-Bond Acceptor 31
H-Bond Donor 17
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[1,13,14,18,19,20,34,35,39,39-Decahydroxy-2,5,10,23,31-pentaoxo-28-(3,4,5-trihydroxybenzoyl)oxy-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11,13,15,17,19,21,32,34,36-decaen-15-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 + 0.7612 76.12%
Caco-2 - 0.8716 87.16%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.6690 66.90%
OATP2B1 inhibitior - 0.7140 71.40%
OATP1B1 inhibitior + 0.7648 76.48%
OATP1B3 inhibitior + 0.9429 94.29%
MATE1 inhibitior - 0.7000 70.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.8223 82.23%
P-glycoprotein inhibitior + 0.7430 74.30%
P-glycoprotein substrate + 0.6638 66.38%
CYP3A4 substrate + 0.6985 69.85%
CYP2C9 substrate - 0.7939 79.39%
CYP2D6 substrate - 0.8694 86.94%
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 + 0.8317 83.17%
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 - 0.8960 89.60%
Skin irritation - 0.7325 73.25%
Skin corrosion - 0.9394 93.94%
Ames mutagenesis - 0.5491 54.91%
Human Ether-a-go-go-Related Gene inhibition + 0.7087 70.87%
Micronuclear + 0.7733 77.33%
Hepatotoxicity - 0.5947 59.47%
skin sensitisation - 0.7419 74.19%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.7201 72.01%
Acute Oral Toxicity (c) III 0.4653 46.53%
Estrogen receptor binding + 0.7813 78.13%
Androgen receptor binding + 0.7634 76.34%
Thyroid receptor binding + 0.5504 55.04%
Glucocorticoid receptor binding + 0.5546 55.46%
Aromatase binding + 0.5971 59.71%
PPAR gamma + 0.7377 73.77%
Honey bee toxicity - 0.7251 72.51%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6100 61.00%
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 99.15% 91.11%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 94.92% 94.42%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 94.48% 83.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 93.37% 99.15%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.03% 99.23%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 92.34% 95.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.27% 86.33%
CHEMBL1951 P21397 Monoamine oxidase A 91.05% 91.49%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.03% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.02% 95.56%
CHEMBL230 P35354 Cyclooxygenase-2 89.67% 89.63%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 89.60% 96.09%
CHEMBL3194 P02766 Transthyretin 87.42% 90.71%
CHEMBL2581 P07339 Cathepsin D 87.25% 98.95%
CHEMBL340 P08684 Cytochrome P450 3A4 86.62% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.95% 97.09%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 84.37% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.60% 99.17%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.15% 97.33%
CHEMBL1781 P11387 DNA topoisomerase I 82.62% 97.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.60% 93.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.37% 91.07%

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 16173398
LOTUS LTS0017097
wikiData Q105258772