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2-[[(10R,11S,12R,13S,15R)-3,4,13,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(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-5-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 d6c22253-ff84-42fa-a760-0bdaa521c8bf
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name 2-[[(10R,11S,12R,13S,15R)-3,4,13,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(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-5-yl]oxy]-3,4,5-trihydroxybenzoic acid
SMILES (Canonical) C1C2C(C(C(C(O2)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O1)O)O)O)O)O)OC7=C(C(=C(C=C7C(=O)O)O)O)O
SMILES (Isomeric) C1[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O1)O)O)O)O)O)OC7=C(C(=C(C=C7C(=O)O)O)O)O
InChI InChI=1S/C41H30O27/c42-14-1-9(2-15(43)24(14)48)37(58)67-34-33-21(65-41(62)35(34)68-38(59)10-3-16(44)25(49)17(45)4-10)8-63-39(60)11-5-18(46)26(50)29(53)22(11)23-12(40(61)66-33)7-20(28(52)30(23)54)64-32-13(36(56)57)6-19(47)27(51)31(32)55/h1-7,21,33-35,41-55,62H,8H2,(H,56,57)/t21-,33-,34+,35-,41+/m1/s1
InChI Key VWZCELPDKODQNM-PYZSOTQQSA-N
Popularity 1 reference 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 2-[[(10R,11S,12R,13S,15R)-3,4,13,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(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-5-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 - 0.5957 59.57%
Caco-2 - 0.8794 87.94%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.6016 60.16%
OATP2B1 inhibitior - 0.7093 70.93%
OATP1B1 inhibitior + 0.7476 74.76%
OATP1B3 inhibitior + 0.9573 95.73%
MATE1 inhibitior - 0.6600 66.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8846 88.46%
P-glycoprotein inhibitior + 0.7360 73.60%
P-glycoprotein substrate - 0.5955 59.55%
CYP3A4 substrate + 0.6182 61.82%
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 + 0.7415 74.15%
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 - 0.8858 88.58%
Skin irritation - 0.7833 78.33%
Skin corrosion - 0.9534 95.34%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6985 69.85%
Micronuclear + 0.7633 76.33%
Hepatotoxicity - 0.6250 62.50%
skin sensitisation - 0.8663 86.63%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.8089 80.89%
Acute Oral Toxicity (c) III 0.4838 48.38%
Estrogen receptor binding + 0.7696 76.96%
Androgen receptor binding + 0.7212 72.12%
Thyroid receptor binding + 0.5381 53.81%
Glucocorticoid receptor binding + 0.5568 55.68%
Aromatase binding + 0.5486 54.86%
PPAR gamma + 0.7067 70.67%
Honey bee toxicity - 0.7940 79.40%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.7600 76.00%
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
CHEMBL1951 P21397 Monoamine oxidase A 99.11% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.25% 91.11%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 95.68% 83.00%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 95.41% 94.42%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.89% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.77% 86.33%
CHEMBL3194 P02766 Transthyretin 92.47% 90.71%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 91.69% 99.15%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 91.66% 97.21%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 91.61% 95.17%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.71% 99.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.34% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.88% 95.56%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 88.61% 83.57%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 88.18% 96.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.61% 95.50%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.63% 96.95%
CHEMBL340 P08684 Cytochrome P450 3A4 83.86% 91.19%
CHEMBL4208 P20618 Proteasome component C5 82.26% 90.00%
CHEMBL1899 P46098 Serotonin 3a (5-HT3a) receptor 81.62% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.32% 93.00%
CHEMBL1811 P34995 Prostanoid EP1 receptor 81.00% 95.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.77% 89.00%

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.
Liquidambar formosana

Cross-Links

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PubChem 102281156
LOTUS LTS0000682
wikiData Q105298365