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(8R,10S,11R,12R,13S,22S)-10-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-1,11,12,18,19,23,23-heptahydroxy-6,9,14,24-tetraoxapentacyclo[18.3.1.04,22.08,13.016,21]tetracosa-3,16,18,20-tetraene-2,5,15-trione

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 9abe4664-07f1-4035-b014-3766c3581591
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name (8R,10S,11R,12R,13S,22S)-10-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-1,11,12,18,19,23,23-heptahydroxy-6,9,14,24-tetraoxapentacyclo[18.3.1.04,22.08,13.016,21]tetracosa-3,16,18,20-tetraene-2,5,15-trione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H30O19/c36-13-4-1-12(2-5-13)3-6-17(37)24-18(38)7-14(8-19(24)39)51-33-28(44)27(43)29-21(52-33)11-50-31(45)16-10-22(41)35(49)34(47,48)25(16)23-15(32(46)53-29)9-20(40)26(42)30(23)54-35/h1-2,4-5,7-10,21,25,27-29,33,36,38-40,42-44,47-49H,3,6,11H2/t21-,25-,27-,28-,29-,33-,35?/m1/s1
InChI Key QQAFUDHCTRXIDC-CLINIECNSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H30O19
Molecular Weight 754.60 g/mol
Exact Mass 754.13812872 g/mol
Topological Polar Surface Area (TPSA) 317.00 Ų
XlogP -0.40
Atomic LogP (AlogP) -1.01
H-Bond Acceptor 19
H-Bond Donor 10
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (8R,10S,11R,12R,13S,22S)-10-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-1,11,12,18,19,23,23-heptahydroxy-6,9,14,24-tetraoxapentacyclo[18.3.1.04,22.08,13.016,21]tetracosa-3,16,18,20-tetraene-2,5,15-trione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5976 59.76%
Caco-2 - 0.8835 88.35%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.7609 76.09%
OATP2B1 inhibitior - 0.7087 70.87%
OATP1B1 inhibitior + 0.8150 81.50%
OATP1B3 inhibitior + 0.9424 94.24%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7819 78.19%
BSEP inhibitior + 0.5509 55.09%
P-glycoprotein inhibitior + 0.7252 72.52%
P-glycoprotein substrate + 0.7078 70.78%
CYP3A4 substrate + 0.7160 71.60%
CYP2C9 substrate - 0.8023 80.23%
CYP2D6 substrate - 0.8688 86.88%
CYP3A4 inhibition - 0.8721 87.21%
CYP2C9 inhibition - 0.5274 52.74%
CYP2C19 inhibition - 0.6159 61.59%
CYP2D6 inhibition - 0.8055 80.55%
CYP1A2 inhibition - 0.7275 72.75%
CYP2C8 inhibition + 0.8267 82.67%
CYP inhibitory promiscuity - 0.7569 75.69%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6247 62.47%
Eye corrosion - 0.9860 98.60%
Eye irritation - 0.8973 89.73%
Skin irritation - 0.7629 76.29%
Skin corrosion - 0.9389 93.89%
Ames mutagenesis + 0.5763 57.63%
Human Ether-a-go-go-Related Gene inhibition - 0.4914 49.14%
Micronuclear + 0.5392 53.92%
Hepatotoxicity - 0.8250 82.50%
skin sensitisation - 0.7988 79.88%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity - 0.8110 81.10%
Acute Oral Toxicity (c) III 0.4897 48.97%
Estrogen receptor binding + 0.7755 77.55%
Androgen receptor binding + 0.7516 75.16%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.5415 54.15%
Aromatase binding + 0.6207 62.07%
PPAR gamma + 0.7039 70.39%
Honey bee toxicity - 0.6630 66.30%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.9546 95.46%

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 99.77% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.76% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.46% 96.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.60% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.30% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.58% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.34% 89.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 91.82% 91.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.93% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.90% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.89% 94.45%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.58% 92.94%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.53% 99.15%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.97% 99.17%
CHEMBL4208 P20618 Proteasome component C5 86.89% 90.00%
CHEMBL2179 P04062 Beta-glucocerebrosidase 85.56% 85.31%
CHEMBL230 P35354 Cyclooxygenase-2 85.27% 89.63%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 84.49% 92.67%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 84.47% 85.00%
CHEMBL3437 Q16853 Amine oxidase, copper containing 84.33% 94.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.32% 97.25%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 83.71% 95.17%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.48% 91.07%
CHEMBL2535 P11166 Glucose transporter 80.69% 98.75%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.17% 92.62%

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.
Balanophora papuana

Cross-Links

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PubChem 163189167
LOTUS LTS0104810
wikiData Q105225702