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[6,8,11,12,13,22,23-Heptahydroxy-3,16-dioxo-7-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-21-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 879412f8-4d23-496f-848c-6afa2a67b0f2
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [6,8,11,12,13,22,23-heptahydroxy-3,16-dioxo-7-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-21-yl] 3,4,5-trihydroxybenzoate
SMILES (Canonical) C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)O)O
SMILES (Isomeric) C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)O)O
InChI InChI=1S/C34H26O22/c35-12-1-8(2-13(36)21(12)41)30(48)54-28-17(40)6-11-20(26(28)46)19-10(5-16(39)23(43)25(19)45)32(50)52-7-18-24(44)29(55-33(11)51)27(47)34(53-18)56-31(49)9-3-14(37)22(42)15(38)4-9/h1-6,18,24,27,29,34-47H,7H2
InChI Key QLLMARJXKLXEEY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H26O22
Molecular Weight 786.60 g/mol
Exact Mass 786.09157245 g/mol
Topological Polar Surface Area (TPSA) 377.00 Ų
XlogP 0.80
Atomic LogP (AlogP) 0.33
H-Bond Acceptor 22
H-Bond Donor 13
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6,8,11,12,13,22,23-Heptahydroxy-3,16-dioxo-7-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-21-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 + 0.6364 63.64%
Caco-2 - 0.8916 89.16%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.5868 58.68%
OATP2B1 inhibitior - 0.7066 70.66%
OATP1B1 inhibitior + 0.7189 71.89%
OATP1B3 inhibitior + 0.9166 91.66%
MATE1 inhibitior - 0.5200 52.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.7048 70.48%
P-glycoprotein inhibitior + 0.7088 70.88%
P-glycoprotein substrate - 0.6984 69.84%
CYP3A4 substrate + 0.6337 63.37%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8374 83.74%
CYP3A4 inhibition - 0.9116 91.16%
CYP2C9 inhibition - 0.9083 90.83%
CYP2C19 inhibition - 0.8377 83.77%
CYP2D6 inhibition - 0.9575 95.75%
CYP1A2 inhibition - 0.8596 85.96%
CYP2C8 inhibition + 0.6609 66.09%
CYP inhibitory promiscuity - 0.9485 94.85%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7032 70.32%
Eye corrosion - 0.9908 99.08%
Eye irritation - 0.8756 87.56%
Skin irritation - 0.7789 77.89%
Skin corrosion - 0.9548 95.48%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7090 70.90%
Micronuclear + 0.7833 78.33%
Hepatotoxicity - 0.6500 65.00%
skin sensitisation - 0.8461 84.61%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.8740 87.40%
Acute Oral Toxicity (c) III 0.4887 48.87%
Estrogen receptor binding + 0.7316 73.16%
Androgen receptor binding + 0.6715 67.15%
Thyroid receptor binding + 0.5135 51.35%
Glucocorticoid receptor binding + 0.5390 53.90%
Aromatase binding + 0.5413 54.13%
PPAR gamma + 0.6962 69.62%
Honey bee toxicity - 0.7303 73.03%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.8983 89.83%

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 99.14% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.77% 89.00%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 92.96% 83.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.95% 94.00%
CHEMBL2581 P07339 Cathepsin D 87.89% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.06% 99.17%
CHEMBL3194 P02766 Transthyretin 86.16% 90.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.03% 86.33%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.26% 99.15%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.25% 99.23%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 83.78% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.34% 95.56%
CHEMBL2535 P11166 Glucose transporter 83.13% 98.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.11% 95.89%
CHEMBL4208 P20618 Proteasome component C5 82.15% 90.00%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 81.87% 95.64%
CHEMBL3401 O75469 Pregnane X receptor 81.46% 94.73%
CHEMBL1951 P21397 Monoamine oxidase A 80.51% 91.49%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.42% 97.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.41% 90.71%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.13% 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.
Cunonia macrophylla

Cross-Links

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PubChem 72977895
LOTUS LTS0010580
wikiData Q105223653