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methyl 2-[[(1S,2S,19S,22R)-20-hydroxy-7,8,9,12,13,14,28,29,30,33,34-undecamethoxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-35-yl]oxy]-3,4,5-trimethoxybenzoate

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 5152aae7-f4af-4373-a861-3586d50cd46c
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name methyl 2-[[(1S,2S,19S,22R)-20-hydroxy-7,8,9,12,13,14,28,29,30,33,34-undecamethoxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-35-yl]oxy]-3,4,5-trimethoxybenzoate
SMILES (Canonical) COC1=C(C(=C2C(=C1)C(=O)OCC3C(C4C(C(O3)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O4)OC)OC)OC)OC)OC)OC)OC(=O)C7=CC(=C(C(=C72)OC)OC)OC8=C(C(=C(C=C8C(=O)OC)OC)OC)OC)OC)OC
SMILES (Isomeric) COC1=C(C(=C2C(=C1)C(=O)OC[C@@H]3[C@@H]([C@H]4[C@@H](C(O3)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O4)OC)OC)OC)OC)OC)OC)OC(=O)C7=CC(=C(C(=C72)OC)OC)OC8=C(C(=C(C=C8C(=O)OC)OC)OC)OC)OC)OC
InChI InChI=1S/C56H58O27/c1-63-27-16-22-33(44(72-10)38(27)67-5)36-25(19-31(42(71-9)47(36)75-13)79-37-26(51(57)77-15)20-30(66-4)41(70-8)48(37)76-14)53(59)81-43-32(21-78-52(22)58)80-56(62)50-49(43)82-54(60)23-17-28(64-2)39(68-6)45(73-11)34(23)35-24(55(61)83-50)18-29(65-3)40(69-7)46(35)74-12/h16-20,32,43,49-50,56,62H,21H2,1-15H3/t32-,43+,49+,50+,56?/m1/s1
InChI Key HDCKHJXOWWMVFQ-ZVTBMMOISA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C56H58O27
Molecular Weight 1163.00 g/mol
Exact Mass 1162.31654657 g/mol
Topological Polar Surface Area (TPSA) 299.00 Ų
XlogP 6.20
Atomic LogP (AlogP) 5.90
H-Bond Acceptor 27
H-Bond Donor 1
Rotatable Bonds 17

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl 2-[[(1S,2S,19S,22R)-20-hydroxy-7,8,9,12,13,14,28,29,30,33,34-undecamethoxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-35-yl]oxy]-3,4,5-trimethoxybenzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8501 85.01%
Caco-2 - 0.8466 84.66%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.7363 73.63%
OATP2B1 inhibitior - 0.5569 55.69%
OATP1B1 inhibitior + 0.8452 84.52%
OATP1B3 inhibitior + 0.9340 93.40%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9870 98.70%
P-glycoprotein inhibitior + 0.8068 80.68%
P-glycoprotein substrate - 0.5775 57.75%
CYP3A4 substrate + 0.6497 64.97%
CYP2C9 substrate - 0.8086 80.86%
CYP2D6 substrate - 0.8430 84.30%
CYP3A4 inhibition - 0.8575 85.75%
CYP2C9 inhibition - 0.7661 76.61%
CYP2C19 inhibition - 0.8780 87.80%
CYP2D6 inhibition - 0.8792 87.92%
CYP1A2 inhibition - 0.6991 69.91%
CYP2C8 inhibition + 0.6021 60.21%
CYP inhibitory promiscuity - 0.8410 84.10%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6126 61.26%
Eye corrosion - 0.9864 98.64%
Eye irritation - 0.9032 90.32%
Skin irritation - 0.8345 83.45%
Skin corrosion - 0.9726 97.26%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8141 81.41%
Micronuclear + 0.7133 71.33%
Hepatotoxicity - 0.5435 54.35%
skin sensitisation - 0.8961 89.61%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity + 0.5182 51.82%
Acute Oral Toxicity (c) III 0.3547 35.47%
Estrogen receptor binding + 0.8053 80.53%
Androgen receptor binding + 0.6258 62.58%
Thyroid receptor binding + 0.5872 58.72%
Glucocorticoid receptor binding + 0.8080 80.80%
Aromatase binding + 0.6788 67.88%
PPAR gamma + 0.7424 74.24%
Honey bee toxicity - 0.7955 79.55%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6800 68.00%
Fish aquatic toxicity + 0.8536 85.36%

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 95.82% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.31% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.49% 86.33%
CHEMBL2535 P11166 Glucose transporter 90.11% 98.75%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.89% 85.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.77% 99.17%
CHEMBL4040 P28482 MAP kinase ERK2 88.67% 83.82%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 88.62% 95.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.59% 94.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.53% 91.07%
CHEMBL340 P08684 Cytochrome P450 3A4 86.26% 91.19%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.11% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.96% 95.56%
CHEMBL2581 P07339 Cathepsin D 85.53% 98.95%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 84.57% 97.21%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 84.42% 96.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.16% 97.14%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.66% 89.50%
CHEMBL5028 O14672 ADAM10 82.28% 97.50%
CHEMBL4208 P20618 Proteasome component C5 82.09% 90.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.97% 89.00%

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.
Alnus japonica

Cross-Links

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PubChem 101596476
LOTUS LTS0200512
wikiData Q104401780