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[(1R,3S,4R,12R,21R,22S)-14,15,16,27,28,29,32,33,34-nonahydroxy-6,9,10,11,19,24,37-heptaoxo-2,5,20,23,38-pentaoxaheptacyclo[19.18.0.04,22.07,12.013,18.025,30.031,36]nonatriaconta-7,13,15,17,25,27,29,31,33,35-decaen-3-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 f24b0a07-51ac-46ab-8c9b-ec9ea8c61c95
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [(1R,3S,4R,12R,21R,22S)-14,15,16,27,28,29,32,33,34-nonahydroxy-6,9,10,11,19,24,37-heptaoxo-2,5,20,23,38-pentaoxaheptacyclo[19.18.0.04,22.07,12.013,18.025,30.031,36]nonatriaconta-7,13,15,17,25,27,29,31,33,35-decaen-3-yl] 3,4,5-trihydroxybenzoate
SMILES (Canonical) C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=O)C(=O)C(=O)C5C6=C(C(=C(C=C6C(=O)O3)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O
SMILES (Isomeric) C1[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=O)C(=O)C(=O)[C@@H]5C6=C(C(=C(C=C6C(=O)O3)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O
InChI InChI=1S/C41H26O26/c42-13-1-8(2-14(43)24(13)48)36(57)67-41-35-34-33(64-38(59)10-4-16(45)27(51)31(55)22(10)23-12(40(61)66-35)6-18(47)28(52)32(23)56)19(63-41)7-62-37(58)9-3-15(44)25(49)29(53)20(9)21-11(39(60)65-34)5-17(46)26(50)30(21)54/h1-6,19,23,33-35,41-46,48-51,53-55H,7H2/t19-,23+,33-,34+,35-,41+/m1/s1
InChI Key DJFTVQHEUVITLG-BYICOMAMSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H26O26
Molecular Weight 934.60 g/mol
Exact Mass 934.07123093 g/mol
Topological Polar Surface Area (TPSA) 435.00 Ų
XlogP 0.70
Atomic LogP (AlogP) -0.02
H-Bond Acceptor 26
H-Bond Donor 12
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,3S,4R,12R,21R,22S)-14,15,16,27,28,29,32,33,34-nonahydroxy-6,9,10,11,19,24,37-heptaoxo-2,5,20,23,38-pentaoxaheptacyclo[19.18.0.04,22.07,12.013,18.025,30.031,36]nonatriaconta-7,13,15,17,25,27,29,31,33,35-decaen-3-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 + 0.8587 85.87%
Caco-2 - 0.8861 88.61%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.6701 67.01%
OATP2B1 inhibitior - 0.7056 70.56%
OATP1B1 inhibitior + 0.7894 78.94%
OATP1B3 inhibitior + 0.9415 94.15%
MATE1 inhibitior - 0.6000 60.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8663 86.63%
P-glycoprotein inhibitior + 0.7471 74.71%
P-glycoprotein substrate + 0.5223 52.23%
CYP3A4 substrate + 0.6537 65.37%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8729 87.29%
CYP3A4 inhibition - 0.7723 77.23%
CYP2C9 inhibition - 0.5282 52.82%
CYP2C19 inhibition - 0.5326 53.26%
CYP2D6 inhibition - 0.8326 83.26%
CYP1A2 inhibition - 0.7483 74.83%
CYP2C8 inhibition + 0.7099 70.99%
CYP inhibitory promiscuity - 0.6668 66.68%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6567 65.67%
Eye corrosion - 0.9880 98.80%
Eye irritation - 0.8837 88.37%
Skin irritation - 0.7391 73.91%
Skin corrosion - 0.9454 94.54%
Ames mutagenesis + 0.5982 59.82%
Human Ether-a-go-go-Related Gene inhibition + 0.7192 71.92%
Micronuclear + 0.7733 77.33%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.7242 72.42%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.8800 88.00%
Acute Oral Toxicity (c) III 0.4314 43.14%
Estrogen receptor binding + 0.7999 79.99%
Androgen receptor binding + 0.7658 76.58%
Thyroid receptor binding + 0.5168 51.68%
Glucocorticoid receptor binding - 0.4750 47.50%
Aromatase binding - 0.5610 56.10%
PPAR gamma + 0.6812 68.12%
Honey bee toxicity - 0.7473 74.73%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9725 97.25%

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 98.82% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 94.72% 91.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.28% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.13% 89.00%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 92.82% 83.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.61% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.92% 97.09%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 89.16% 97.21%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.08% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.92% 99.23%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.89% 99.15%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.38% 95.56%
CHEMBL2581 P07339 Cathepsin D 85.29% 98.95%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 84.55% 96.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.43% 96.95%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 83.81% 91.71%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 83.33% 94.42%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.02% 99.17%
CHEMBL340 P08684 Cytochrome P450 3A4 82.75% 91.19%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.72% 92.94%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.05% 93.03%
CHEMBL4581 P52732 Kinesin-like protein 1 81.74% 93.18%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.57% 100.00%
CHEMBL4530 P00488 Coagulation factor XIII 80.34% 96.00%

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.
Geranium rectum
Geranium thunbergii

Cross-Links

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PubChem 162954030
LOTUS LTS0230835
wikiData Q104982141