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[(1R,3S,9R,10S,11R,12R,14R,19S,20S,21R,23S)-1,3,12,21,23-pentahydroxy-4,7,17,24-tetraoxo-11-(3,4,5-trihydroxybenzoyl)oxy-2,8,13,16,22-pentaoxahexacyclo[16.5.2.03,21.06,20.09,14.019,23]pentacosa-5,18(25)-dien-10-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 f2cc451f-74cc-445c-94c2-2e809e71f590
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
IUPAC Name [(1R,3S,9R,10S,11R,12R,14R,19S,20S,21R,23S)-1,3,12,21,23-pentahydroxy-4,7,17,24-tetraoxo-11-(3,4,5-trihydroxybenzoyl)oxy-2,8,13,16,22-pentaoxahexacyclo[16.5.2.03,21.06,20.09,14.019,23]pentacosa-5,18(25)-dien-10-yl] 3,4,5-trihydroxybenzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H26O24/c35-12-1-8(2-13(36)21(12)41)26(43)55-24-23-16(53-30(47)25(24)56-27(44)9-3-14(37)22(42)15(38)4-9)7-52-28(45)10-5-17(39)31(48)33(50)19(10)20-11(29(46)54-23)6-18(40)32(49,57-31)34(20,51)58-33/h1-6,16,19-20,23-25,30,35-38,41-42,47-51H,7H2/t16-,19-,20-,23-,24+,25-,30-,31-,32+,33+,34-/m1/s1
InChI Key ISWGRLQUNNCHSN-ZHBSHZRDSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C34H26O24
Molecular Weight 818.60 g/mol
Exact Mass 818.08140169 g/mol
Topological Polar Surface Area (TPSA) 390.00 Ų
XlogP -3.70
Atomic LogP (AlogP) -4.08
H-Bond Acceptor 24
H-Bond Donor 11
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,3S,9R,10S,11R,12R,14R,19S,20S,21R,23S)-1,3,12,21,23-pentahydroxy-4,7,17,24-tetraoxo-11-(3,4,5-trihydroxybenzoyl)oxy-2,8,13,16,22-pentaoxahexacyclo[16.5.2.03,21.06,20.09,14.019,23]pentacosa-5,18(25)-dien-10-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 + 0.7754 77.54%
Caco-2 - 0.8759 87.59%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.7268 72.68%
OATP2B1 inhibitior - 0.8533 85.33%
OATP1B1 inhibitior + 0.7844 78.44%
OATP1B3 inhibitior + 0.9602 96.02%
MATE1 inhibitior - 0.6400 64.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.6460 64.60%
P-glycoprotein inhibitior + 0.7399 73.99%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.6619 66.19%
CYP2C9 substrate - 0.7976 79.76%
CYP2D6 substrate - 0.8761 87.61%
CYP3A4 inhibition - 0.6889 68.89%
CYP2C9 inhibition + 0.5387 53.87%
CYP2C19 inhibition + 0.5748 57.48%
CYP2D6 inhibition - 0.7418 74.18%
CYP1A2 inhibition - 0.6920 69.20%
CYP2C8 inhibition + 0.6064 60.64%
CYP inhibitory promiscuity - 0.6074 60.74%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5492 54.92%
Eye corrosion - 0.9859 98.59%
Eye irritation - 0.8949 89.49%
Skin irritation - 0.7432 74.32%
Skin corrosion - 0.9321 93.21%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4268 42.68%
Micronuclear + 0.7733 77.33%
Hepatotoxicity - 0.5250 52.50%
skin sensitisation - 0.7695 76.95%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.8806 88.06%
Acute Oral Toxicity (c) III 0.3311 33.11%
Estrogen receptor binding + 0.7870 78.70%
Androgen receptor binding + 0.7647 76.47%
Thyroid receptor binding + 0.5272 52.72%
Glucocorticoid receptor binding + 0.5720 57.20%
Aromatase binding + 0.5860 58.60%
PPAR gamma + 0.7340 73.40%
Honey bee toxicity - 0.7702 77.02%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9827 98.27%

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 99.80% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 98.36% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.73% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.63% 86.33%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 91.44% 83.00%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 89.95% 94.42%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.07% 99.23%
CHEMBL4208 P20618 Proteasome component C5 87.51% 90.00%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 87.12% 96.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.15% 94.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.02% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.52% 95.89%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.32% 96.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.97% 91.07%
CHEMBL4530 P00488 Coagulation factor XIII 82.22% 96.00%
CHEMBL2581 P07339 Cathepsin D 81.93% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.71% 97.09%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 81.66% 90.24%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.16% 95.56%
CHEMBL3194 P02766 Transthyretin 80.64% 90.71%
CHEMBL340 P08684 Cytochrome P450 3A4 80.58% 91.19%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.40% 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.
Carpinus japonica

Cross-Links

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PubChem 163194249
LOTUS LTS0000670
wikiData Q105119841