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Methyl neochebulagate

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 b2fc58c0-2574-4f08-b839-c4691061b7cd
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name 4-[[(1R,19R,21S,22R,23R)-6,7,8,11,12,13,22-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-23-yl]oxy]-4-oxo-3-[(3S)-5,6,7-trihydroxy-3-methoxycarbonyl-1-oxo-3,4-dihydroisochromen-4-yl]butanoic acid
SMILES (Canonical) COC(=O)C1C(C2=C(C(=C(C=C2C(=O)O1)O)O)O)C(CC(=O)O)C(=O)OC3C4COC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)OC3C(C(O4)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)O)O)O)O)O
SMILES (Isomeric) COC(=O)[C@@H]1C(C2=C(C(=C(C=C2C(=O)O1)O)O)O)C(CC(=O)O)C(=O)O[C@@H]3[C@H]4COC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O[C@@H]3[C@H]([C@@H](O4)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)O)O)O)O)O
InChI InChI=1S/C42H34O28/c1-64-41(63)34-24(23-12(38(60)68-34)6-18(47)28(53)31(23)56)13(7-20(48)49)40(62)67-33-19-8-65-37(59)10-4-16(45)26(51)29(54)21(10)22-11(5-17(46)27(52)30(22)55)39(61)69-35(33)32(57)42(66-19)70-36(58)9-2-14(43)25(50)15(44)3-9/h2-6,13,19,24,32-35,42-47,50-57H,7-8H2,1H3,(H,48,49)/t13?,19-,24?,32-,33-,34+,35-,42+/m1/s1
InChI Key MSOALRYEOUDOTB-CRQHAJNRSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H34O28
Molecular Weight 986.70 g/mol
Exact Mass 986.12366042 g/mol
Topological Polar Surface Area (TPSA) 467.00 Ų
XlogP 0.40
Atomic LogP (AlogP) -0.04
H-Bond Acceptor 27
H-Bond Donor 14
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Methyl neochebulagate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6266 62.66%
Caco-2 - 0.8764 87.64%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.5395 53.95%
OATP2B1 inhibitior - 0.5773 57.73%
OATP1B1 inhibitior + 0.7301 73.01%
OATP1B3 inhibitior + 0.9136 91.36%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.8063 80.63%
P-glycoprotein inhibitior + 0.7259 72.59%
P-glycoprotein substrate + 0.6942 69.42%
CYP3A4 substrate + 0.7048 70.48%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8599 85.99%
CYP3A4 inhibition - 0.8429 84.29%
CYP2C9 inhibition - 0.9311 93.11%
CYP2C19 inhibition - 0.9352 93.52%
CYP2D6 inhibition - 0.9252 92.52%
CYP1A2 inhibition - 0.8892 88.92%
CYP2C8 inhibition + 0.7471 74.71%
CYP inhibitory promiscuity - 0.9128 91.28%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6806 68.06%
Eye corrosion - 0.9865 98.65%
Eye irritation - 0.8991 89.91%
Skin irritation - 0.8181 81.81%
Skin corrosion - 0.9495 94.95%
Ames mutagenesis + 0.5446 54.46%
Human Ether-a-go-go-Related Gene inhibition + 0.7588 75.88%
Micronuclear + 0.6992 69.92%
Hepatotoxicity - 0.6875 68.75%
skin sensitisation - 0.8810 88.10%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.8851 88.51%
Acute Oral Toxicity (c) III 0.7814 78.14%
Estrogen receptor binding + 0.8022 80.22%
Androgen receptor binding + 0.7598 75.98%
Thyroid receptor binding + 0.5294 52.94%
Glucocorticoid receptor binding + 0.6169 61.69%
Aromatase binding + 0.5638 56.38%
PPAR gamma + 0.7054 70.54%
Honey bee toxicity - 0.7368 73.68%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.7441 74.41%

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 99.20% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.25% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 96.94% 91.49%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.92% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.63% 86.33%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 91.09% 95.17%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 90.79% 96.38%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.30% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 89.47% 94.73%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 89.09% 99.15%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.90% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.28% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 85.74% 91.19%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.69% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 84.40% 92.50%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.69% 90.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.89% 99.23%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.86% 96.00%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 82.81% 96.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.64% 98.75%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.35% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.16% 94.00%

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.
Terminalia chebula

Cross-Links

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PubChem 102193746
NPASS NPC301144
LOTUS LTS0220105
wikiData Q105171292