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Assamicain A

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 f87e8f80-198c-482c-8816-995842fd7226
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavans > Catechins > Catechin gallates
IUPAC Name [5,7-dihydroxy-8-[2-(3,4,5-trihydroxybenzoyl)oxy-3-(2,4,6-trihydroxyphenyl)-1-(3,4,5-trihydroxyphenyl)propyl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
SMILES (Canonical) C1C(C(OC2=C1C(=CC(=C2C(C3=CC(=C(C(=C3)O)O)O)C(CC4=C(C=C(C=C4O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O
SMILES (Isomeric) C1C(C(OC2=C1C(=CC(=C2C(C3=CC(=C(C(=C3)O)O)O)C(CC4=C(C=C(C=C4O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O
InChI InChI=1S/C44H36O22/c45-18-9-21(46)19(22(47)10-18)11-33(64-43(62)16-5-29(54)39(60)30(55)6-16)35(14-1-25(50)37(58)26(51)2-14)36-24(49)13-23(48)20-12-34(65-44(63)17-7-31(56)40(61)32(57)8-17)41(66-42(20)36)15-3-27(52)38(59)28(53)4-15/h1-10,13,33-35,41,45-61H,11-12H2
InChI Key SKYSKYXPHIEIOH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C44H36O22
Molecular Weight 916.70 g/mol
Exact Mass 916.16982277 g/mol
Topological Polar Surface Area (TPSA) 406.00 Ų
XlogP 4.30
Atomic LogP (AlogP) 4.18
H-Bond Acceptor 22
H-Bond Donor 17
Rotatable Bonds 10

Synonyms

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CHEBI:185514
[5,7-dihydroxy-8-[2-(3,4,5-trihydroxybenzoyl)oxy-3-(2,4,6-trihydroxyphenyl)-1-(3,4,5-trihydroxyphenyl)propyl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
1-[5,7-Dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]-3-(2,4,6-trihydroxyphenyl)-1-(3,4,5-trihydroxyphenyl)propan-2-yl 3,4,5-trihydroxybenzoate

2D Structure

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2D Structure of Assamicain A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6825 68.25%
Caco-2 - 0.8962 89.62%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.5943 59.43%
OATP2B1 inhibitior - 0.7092 70.92%
OATP1B1 inhibitior + 0.7426 74.26%
OATP1B3 inhibitior + 0.8382 83.82%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.7272 72.72%
P-glycoprotein inhibitior + 0.7313 73.13%
P-glycoprotein substrate + 0.5166 51.66%
CYP3A4 substrate + 0.6674 66.74%
CYP2C9 substrate - 0.8024 80.24%
CYP2D6 substrate - 0.7271 72.71%
CYP3A4 inhibition - 0.8507 85.07%
CYP2C9 inhibition - 0.8488 84.88%
CYP2C19 inhibition - 0.8790 87.90%
CYP2D6 inhibition - 0.9672 96.72%
CYP1A2 inhibition - 0.9190 91.90%
CYP2C8 inhibition + 0.7472 74.72%
CYP inhibitory promiscuity - 0.8600 86.00%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6785 67.85%
Eye corrosion - 0.9910 99.10%
Eye irritation - 0.8806 88.06%
Skin irritation - 0.7271 72.71%
Skin corrosion - 0.9541 95.41%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8257 82.57%
Micronuclear + 0.8318 83.18%
Hepatotoxicity + 0.5032 50.32%
skin sensitisation - 0.8815 88.15%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.8819 88.19%
Acute Oral Toxicity (c) II 0.3473 34.73%
Estrogen receptor binding + 0.7561 75.61%
Androgen receptor binding + 0.8117 81.17%
Thyroid receptor binding + 0.5562 55.62%
Glucocorticoid receptor binding + 0.5555 55.55%
Aromatase binding - 0.5476 54.76%
PPAR gamma + 0.7130 71.30%
Honey bee toxicity - 0.6623 66.23%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5950 59.50%
Fish aquatic toxicity + 0.9432 94.32%

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 99.38% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 97.43% 91.49%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.53% 99.17%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 93.21% 95.17%
CHEMBL233 P35372 Mu opioid receptor 93.13% 97.93%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 93.00% 96.37%
CHEMBL2581 P07339 Cathepsin D 92.96% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.17% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.42% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.98% 89.00%
CHEMBL3194 P02766 Transthyretin 90.54% 90.71%
CHEMBL2535 P11166 Glucose transporter 89.83% 98.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.61% 86.33%
CHEMBL4302 P08183 P-glycoprotein 1 89.59% 92.98%
CHEMBL221 P23219 Cyclooxygenase-1 89.15% 90.17%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.80% 96.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.51% 95.89%
CHEMBL236 P41143 Delta opioid receptor 84.09% 99.35%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.88% 99.23%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.73% 92.62%
CHEMBL1929 P47989 Xanthine dehydrogenase 83.11% 96.12%
CHEMBL3401 O75469 Pregnane X receptor 81.90% 94.73%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.57% 98.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.11% 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.
Camellia sinensis

Cross-Links

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PubChem 14284578
LOTUS LTS0014983
wikiData Q105255147