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4-[6-[[(10R,11S,12R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl]oxycarbonyl]-2,3,4-trihydroxyphenoxy]-3,5-dihydroxybenzoic 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 e41206e9-c54e-476a-bb7d-f77eb0bf48fc
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name 4-[6-[[(10R,11S,12R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl]oxycarbonyl]-2,3,4-trihydroxyphenoxy]-3,5-dihydroxybenzoic acid
SMILES (Canonical) C1C2C(C(C(C(O2)O)OC(=O)C3=CC(=C(C(=C3OC4=C(C=C(C=C4O)C(=O)O)O)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)O)O)O)O)O
SMILES (Isomeric) C1[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)OC(=O)C3=CC(=C(C(=C3OC4=C(C=C(C=C4O)C(=O)O)O)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)O)O)O)O)O
InChI InChI=1S/C41H30O27/c42-14-3-10(4-15(43)24(14)49)37(58)67-34-33-21(8-63-38(59)11-5-16(44)25(50)28(53)22(11)23-12(39(60)66-33)6-17(45)26(51)29(23)54)64-41(62)35(34)68-40(61)13-7-18(46)27(52)30(55)31(13)65-32-19(47)1-9(36(56)57)2-20(32)48/h1-7,21,33-35,41-55,62H,8H2,(H,56,57)/t21-,33-,34+,35-,41?/m1/s1
InChI Key SNCCMEKRPIEBLD-IWOLEWSRSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H30O27
Molecular Weight 954.70 g/mol
Exact Mass 954.09744568 g/mol
Topological Polar Surface Area (TPSA) 464.00 Ų
XlogP 1.60
Atomic LogP (AlogP) 1.59
H-Bond Acceptor 26
H-Bond Donor 16
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-[6-[[(10R,11S,12R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl]oxycarbonyl]-2,3,4-trihydroxyphenoxy]-3,5-dihydroxybenzoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5957 59.57%
Caco-2 - 0.8842 88.42%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.6016 60.16%
OATP2B1 inhibitior - 0.5699 56.99%
OATP1B1 inhibitior + 0.7559 75.59%
OATP1B3 inhibitior + 0.9573 95.73%
MATE1 inhibitior - 0.6600 66.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8628 86.28%
P-glycoprotein inhibitior + 0.7349 73.49%
P-glycoprotein substrate - 0.6103 61.03%
CYP3A4 substrate + 0.6340 63.40%
CYP2C9 substrate - 0.7907 79.07%
CYP2D6 substrate - 0.8721 87.21%
CYP3A4 inhibition - 0.8634 86.34%
CYP2C9 inhibition - 0.7954 79.54%
CYP2C19 inhibition - 0.8542 85.42%
CYP2D6 inhibition - 0.9031 90.31%
CYP1A2 inhibition - 0.8422 84.22%
CYP2C8 inhibition + 0.7213 72.13%
CYP inhibitory promiscuity - 0.8960 89.60%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6794 67.94%
Eye corrosion - 0.9919 99.19%
Eye irritation - 0.8914 89.14%
Skin irritation - 0.7833 78.33%
Skin corrosion - 0.9534 95.34%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6520 65.20%
Micronuclear + 0.7633 76.33%
Hepatotoxicity - 0.6500 65.00%
skin sensitisation - 0.8663 86.63%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.7559 75.59%
Acute Oral Toxicity (c) III 0.4838 48.38%
Estrogen receptor binding + 0.7446 74.46%
Androgen receptor binding + 0.7027 70.27%
Thyroid receptor binding - 0.4876 48.76%
Glucocorticoid receptor binding - 0.5110 51.10%
Aromatase binding + 0.5261 52.61%
PPAR gamma + 0.7266 72.66%
Honey bee toxicity - 0.7986 79.86%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.7800 78.00%
Fish aquatic toxicity + 0.8948 89.48%

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 98.46% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 98.45% 91.49%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 94.61% 94.42%
CHEMBL3194 P02766 Transthyretin 93.82% 90.71%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 93.72% 83.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.05% 86.33%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 90.48% 97.21%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.91% 99.23%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 89.00% 99.15%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 87.49% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.45% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.26% 99.17%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.80% 95.50%
CHEMBL2581 P07339 Cathepsin D 84.28% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.55% 94.00%
CHEMBL4208 P20618 Proteasome component C5 83.09% 90.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.29% 89.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 82.20% 95.17%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 81.69% 93.40%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.66% 95.89%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.57% 89.34%
CHEMBL340 P08684 Cytochrome P450 3A4 81.44% 91.19%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 81.03% 83.57%
CHEMBL1899 P46098 Serotonin 3a (5-HT3a) receptor 80.65% 100.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.34% 96.95%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 102481760
LOTUS LTS0149102
wikiData Q105256334