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Macabarterin

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 47327d30-de26-4c99-a51e-65305a5744ca
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [(1R,4S,6S,7R,10S,12R,15R,16S,34R,36S,37R,46R)-1,2,2,3,3,7,10,21,22,23,26,27,28,42,43-pentadecahydroxy-13,18,31,39-tetraoxo-5,9,14,17,32,35,38,47-octaoxadecacyclo[42.2.1.04,12.06,10.012,46.015,34.016,37.019,24.025,30.040,45]heptatetraconta-19,21,23,25,27,29,40,42,44-nonaen-36-yl] 3,4,5-trihydroxybenzoate
SMILES (Canonical) C1C(C2C(O1)(CC34C5C6=C(C(=C(C=C6C(=O)OC7C8C(C(COC(=O)C9=CC(=C(C(=C9C1=C(C(=C(C=C1C(=O)O8)O)O)O)O)O)O)OC7OC(=O)C1=CC(=C(C(=C1)O)O)O)OC3=O)O)O)OC5(C(C(C4O2)(O)O)(O)O)O)O)O
SMILES (Isomeric) C1[C@H]([C@H]2[C@@](O1)(C[C@]34[C@H]5C6=C(C(=C(C=C6C(=O)O[C@@H]7[C@@H]8[C@@H]([C@@H](COC(=O)C9=CC(=C(C(=C9C1=C(C(=C(C=C1C(=O)O8)O)O)O)O)O)O)O[C@H]7OC(=O)C1=CC(=C(C(=C1)O)O)O)OC3=O)O)O)O[C@]5(C(C([C@H]4O2)(O)O)(O)O)O)O)O
InChI InChI=1S/C46H38O32/c47-13-1-9(2-14(48)23(13)53)35(59)77-39-32-31-29(19(72-39)7-70-36(60)10-3-15(49)24(54)27(57)20(10)21-11(37(61)73-31)4-16(50)25(55)28(21)58)75-41(63)42-8-43(64)34(18(52)6-71-43)76-40(42)44(65,66)46(68,69)45(67)33(42)22-12(38(62)74-32)5-17(51)26(56)30(22)78-45/h1-5,18-19,29,31-34,39-40,47-58,64-69H,6-8H2/t18-,19-,29-,31+,32-,33-,34+,39+,40+,42-,43+,45-/m1/s1
InChI Key VISRMSOIXCRLBK-KEUKPHDASA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C46H38O32
Molecular Weight 1102.80 g/mol
Exact Mass 1102.1346190 g/mol
Topological Polar Surface Area (TPSA) 533.00 Ų
XlogP -3.80
Atomic LogP (AlogP) -3.69
H-Bond Acceptor 32
H-Bond Donor 18
Rotatable Bonds 2

Synonyms

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CHEBI:66646
Q27135263

2D Structure

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2D Structure of Macabarterin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6341 63.41%
Caco-2 - 0.8704 87.04%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.6498 64.98%
OATP2B1 inhibitior - 0.8595 85.95%
OATP1B1 inhibitior + 0.7843 78.43%
OATP1B3 inhibitior + 0.9522 95.22%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.6973 69.73%
P-glycoprotein inhibitior + 0.7289 72.89%
P-glycoprotein substrate + 0.7402 74.02%
CYP3A4 substrate + 0.7211 72.11%
CYP2C9 substrate - 0.8010 80.10%
CYP2D6 substrate - 0.8475 84.75%
CYP3A4 inhibition - 0.9093 90.93%
CYP2C9 inhibition - 0.8960 89.60%
CYP2C19 inhibition - 0.7571 75.71%
CYP2D6 inhibition - 0.8915 89.15%
CYP1A2 inhibition - 0.8700 87.00%
CYP2C8 inhibition + 0.7977 79.77%
CYP inhibitory promiscuity - 0.9680 96.80%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5433 54.33%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.8983 89.83%
Skin irritation - 0.8091 80.91%
Skin corrosion - 0.9423 94.23%
Ames mutagenesis + 0.5409 54.09%
Human Ether-a-go-go-Related Gene inhibition + 0.7440 74.40%
Micronuclear + 0.6400 64.00%
Hepatotoxicity - 0.5500 55.00%
skin sensitisation - 0.8360 83.60%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.8115 81.15%
Acute Oral Toxicity (c) III 0.5059 50.59%
Estrogen receptor binding + 0.8054 80.54%
Androgen receptor binding + 0.7666 76.66%
Thyroid receptor binding + 0.5439 54.39%
Glucocorticoid receptor binding + 0.5576 55.76%
Aromatase binding + 0.6284 62.84%
PPAR gamma + 0.7620 76.20%
Honey bee toxicity - 0.6765 67.65%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9640 96.40%

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 98.94% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 96.27% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.00% 89.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 93.15% 97.21%
CHEMBL2581 P07339 Cathepsin D 91.80% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.14% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.07% 86.33%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 88.47% 83.00%
CHEMBL340 P08684 Cytochrome P450 3A4 88.14% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.36% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.92% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.81% 95.56%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.98% 92.94%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 84.87% 96.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 84.14% 96.38%
CHEMBL3401 O75469 Pregnane X receptor 83.94% 94.73%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.07% 95.89%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.42% 98.75%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.89% 96.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.04% 85.14%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.02% 97.28%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 80.24% 91.71%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.03% 99.15%

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.
Macaranga barteri

Cross-Links

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PubChem 70697897
LOTUS LTS0229868
wikiData Q27135263