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(2R,3R)-2,3-dihydroxy-3-[(10R,11S)-3,4,5,11,17,18,19,22,23,34,35-undecahydroxy-8,14,26,31-tetraoxo-9,13,25,32-tetraoxaheptacyclo[25.8.0.02,7.015,20.021,30.024,29.028,33]pentatriaconta-1(35),2,4,6,15,17,19,21,23,27,29,33-dodecaen-10-yl]propanal

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 dd671e66-f19c-41d1-80a2-66bb52f368cf
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name (2R,3R)-2,3-dihydroxy-3-[(10R,11S)-3,4,5,11,17,18,19,22,23,34,35-undecahydroxy-8,14,26,31-tetraoxo-9,13,25,32-tetraoxaheptacyclo[25.8.0.02,7.015,20.021,30.024,29.028,33]pentatriaconta-1(35),2,4,6,15,17,19,21,23,27,29,33-dodecaen-10-yl]propanal
SMILES (Canonical) C1C(C(OC(=O)C2=CC(=C(C(=C2C3=C(C(=C4C5=C3C(=O)OC6=C(C(=C(C7=C(C(=C(C=C7C(=O)O1)O)O)O)C(=C56)C(=O)O4)O)O)O)O)O)O)O)C(C(C=O)O)O)O
SMILES (Isomeric) C1[C@@H]([C@@H](OC(=O)C2=CC(=C(C(=C2C3=C(C(=C4C5=C3C(=O)OC6=C(C(=C(C7=C(C(=C(C=C7C(=O)O1)O)O)O)C(=C56)C(=O)O4)O)O)O)O)O)O)O)[C@@H]([C@H](C=O)O)O)O
InChI InChI=1S/C34H22O22/c35-3-9(38)21(42)28-10(39)4-53-31(49)5-1-7(36)19(40)22(43)11(5)13-17-15-16-18(34(52)56-29(15)26(47)24(13)45)14(25(46)27(48)30(16)55-33(17)51)12-6(32(50)54-28)2-8(37)20(41)23(12)44/h1-3,9-10,21,28,36-48H,4H2/t9-,10-,21+,28+/m0/s1
InChI Key GXGFDWGVOITBNW-WWOWTDEASA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C34H22O22
Molecular Weight 782.50 g/mol
Exact Mass 782.06027233 g/mol
Topological Polar Surface Area (TPSA) 385.00 Ų
XlogP 0.00
Atomic LogP (AlogP) -0.14
H-Bond Acceptor 22
H-Bond Donor 13
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R,3R)-2,3-dihydroxy-3-[(10R,11S)-3,4,5,11,17,18,19,22,23,34,35-undecahydroxy-8,14,26,31-tetraoxo-9,13,25,32-tetraoxaheptacyclo[25.8.0.02,7.015,20.021,30.024,29.028,33]pentatriaconta-1(35),2,4,6,15,17,19,21,23,27,29,33-dodecaen-10-yl]propanal

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5075 50.75%
Caco-2 - 0.9080 90.80%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.4899 48.99%
OATP2B1 inhibitior + 0.5793 57.93%
OATP1B1 inhibitior + 0.8194 81.94%
OATP1B3 inhibitior + 0.9572 95.72%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.6666 66.66%
P-glycoprotein inhibitior + 0.6659 66.59%
P-glycoprotein substrate - 0.5654 56.54%
CYP3A4 substrate + 0.5935 59.35%
CYP2C9 substrate - 0.8073 80.73%
CYP2D6 substrate - 0.8459 84.59%
CYP3A4 inhibition - 0.8741 87.41%
CYP2C9 inhibition - 0.9055 90.55%
CYP2C19 inhibition - 0.9485 94.85%
CYP2D6 inhibition - 0.8972 89.72%
CYP1A2 inhibition - 0.9098 90.98%
CYP2C8 inhibition + 0.4532 45.32%
CYP inhibitory promiscuity - 0.9739 97.39%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6911 69.11%
Eye corrosion - 0.9933 99.33%
Eye irritation - 0.8689 86.89%
Skin irritation - 0.7435 74.35%
Skin corrosion - 0.9410 94.10%
Ames mutagenesis + 0.5636 56.36%
Human Ether-a-go-go-Related Gene inhibition + 0.7578 75.78%
Micronuclear + 0.7733 77.33%
Hepatotoxicity - 0.5875 58.75%
skin sensitisation - 0.8432 84.32%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.8662 86.62%
Acute Oral Toxicity (c) III 0.3899 38.99%
Estrogen receptor binding + 0.8045 80.45%
Androgen receptor binding + 0.7268 72.68%
Thyroid receptor binding - 0.5564 55.64%
Glucocorticoid receptor binding + 0.5379 53.79%
Aromatase binding - 0.5884 58.84%
PPAR gamma + 0.6134 61.34%
Honey bee toxicity - 0.8261 82.61%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.7100 71.00%
Fish aquatic toxicity + 0.8299 82.99%

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 99.21% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.54% 89.00%
CHEMBL2581 P07339 Cathepsin D 96.39% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.27% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.08% 85.14%
CHEMBL1951 P21397 Monoamine oxidase A 92.55% 91.49%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 91.38% 89.34%
CHEMBL230 P35354 Cyclooxygenase-2 89.29% 89.63%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 88.44% 99.15%
CHEMBL4208 P20618 Proteasome component C5 88.25% 90.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.48% 99.23%
CHEMBL3401 O75469 Pregnane X receptor 87.47% 94.73%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.16% 94.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.24% 94.45%
CHEMBL3194 P02766 Transthyretin 83.87% 90.71%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 83.38% 85.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.87% 100.00%
CHEMBL3038469 P24941 CDK2/Cyclin A 81.49% 91.38%
CHEMBL3492 P49721 Proteasome Macropain subunit 81.25% 90.24%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 80.45% 95.64%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.24% 99.17%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.10% 92.88%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 80.09% 96.11%

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.
Punica granatum

Cross-Links

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PubChem 154497313
LOTUS LTS0103250
wikiData Q105023058