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2-[(4R,5S,7R,25S,26R,29S,30S)-13,14,15,18,19,20,34,35-octahydroxy-2,10,23,28,31-pentaoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,32-hexaoxaheptacyclo[28.6.1.04,25.07,26.011,16.017,22.033,37]heptatriaconta-1(36),11,13,15,17,19,21,33(37),34-nonaen-29-yl]acetic 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 48eef605-7b61-42a4-9d38-f9ecb46171cd
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name 2-[(4R,5S,7R,25S,26R,29S,30S)-13,14,15,18,19,20,34,35-octahydroxy-2,10,23,28,31-pentaoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,32-hexaoxaheptacyclo[28.6.1.04,25.07,26.011,16.017,22.033,37]heptatriaconta-1(36),11,13,15,17,19,21,33(37),34-nonaen-29-yl]acetic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H28O26/c41-13-1-8(2-14(42)24(13)48)34(54)66-40-33-32-30(62-38(58)12(6-19(46)47)23-22-11(37(57)65-33)5-17(45)27(51)31(22)63-39(23)59)18(61-40)7-60-35(55)9-3-15(43)25(49)28(52)20(9)21-10(36(56)64-32)4-16(44)26(50)29(21)53/h1-5,12,18,23,30,32-33,40-45,48-53H,6-7H2,(H,46,47)/t12-,18+,23-,30+,32-,33+,40-/m0/s1
InChI Key BOLICFQQOUMNJR-PAWQUBKXSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C40H28O26
Molecular Weight 924.60 g/mol
Exact Mass 924.08688099 g/mol
Topological Polar Surface Area (TPSA) 427.00 Ų
XlogP 0.90
Atomic LogP (AlogP) 0.64
H-Bond Acceptor 25
H-Bond Donor 12
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[(4R,5S,7R,25S,26R,29S,30S)-13,14,15,18,19,20,34,35-octahydroxy-2,10,23,28,31-pentaoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,32-hexaoxaheptacyclo[28.6.1.04,25.07,26.011,16.017,22.033,37]heptatriaconta-1(36),11,13,15,17,19,21,33(37),34-nonaen-29-yl]acetic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7356 73.56%
Caco-2 - 0.8916 89.16%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.6410 64.10%
OATP2B1 inhibitior - 0.7095 70.95%
OATP1B1 inhibitior + 0.7204 72.04%
OATP1B3 inhibitior + 0.8536 85.36%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.8567 85.67%
P-glycoprotein inhibitior + 0.7323 73.23%
P-glycoprotein substrate + 0.5335 53.35%
CYP3A4 substrate + 0.6625 66.25%
CYP2C9 substrate - 0.5945 59.45%
CYP2D6 substrate - 0.8661 86.61%
CYP3A4 inhibition - 0.7923 79.23%
CYP2C9 inhibition - 0.8872 88.72%
CYP2C19 inhibition - 0.8297 82.97%
CYP2D6 inhibition - 0.8780 87.80%
CYP1A2 inhibition - 0.8508 85.08%
CYP2C8 inhibition + 0.7652 76.52%
CYP inhibitory promiscuity - 0.8461 84.61%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6117 61.17%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.8871 88.71%
Skin irritation - 0.7998 79.98%
Skin corrosion - 0.9519 95.19%
Ames mutagenesis - 0.5308 53.08%
Human Ether-a-go-go-Related Gene inhibition + 0.7472 74.72%
Micronuclear + 0.7392 73.92%
Hepatotoxicity - 0.5250 52.50%
skin sensitisation - 0.8009 80.09%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.8883 88.83%
Acute Oral Toxicity (c) III 0.6130 61.30%
Estrogen receptor binding + 0.8126 81.26%
Androgen receptor binding + 0.7748 77.48%
Thyroid receptor binding + 0.5138 51.38%
Glucocorticoid receptor binding - 0.4793 47.93%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.7101 71.01%
Honey bee toxicity - 0.7881 78.81%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.8876 88.76%

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 98.96% 91.11%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 95.21% 95.17%
CHEMBL1951 P21397 Monoamine oxidase A 95.15% 91.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.15% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.11% 99.17%
CHEMBL1781 P11387 DNA topoisomerase I 90.74% 97.00%
CHEMBL2581 P07339 Cathepsin D 90.32% 98.95%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 90.03% 99.15%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.51% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.16% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.69% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.03% 94.00%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 85.93% 83.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.71% 96.09%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 84.88% 97.21%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.28% 95.89%
CHEMBL3194 P02766 Transthyretin 82.80% 90.71%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 82.40% 91.71%
CHEMBL3401 O75469 Pregnane X receptor 82.24% 94.73%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.52% 96.95%

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.
Euphorbia humifusa

Cross-Links

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PubChem 162855290
LOTUS LTS0171532
wikiData Q104939302