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phyllaemblicin E

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 d0291d75-d219-49a1-9525-c363dfa7f97c
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3R,3aS,4R,4'S,5'R,6S,7aR)-4'-benzoyloxy-3,3a,4-trihydroxy-5'-methylspiro[3,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylate
SMILES (Canonical) CC1COC2(CC1OC(=O)C3=CC=CC=C3)C(C4(C(CC(CC4O2)C(=O)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(CO7)O)O)O)O)O)O
SMILES (Isomeric) C[C@@H]1CO[C@]2(C[C@@H]1OC(=O)C3=CC=CC=C3)[C@@H]([C@]4([C@@H](C[C@@H](C[C@H]4O2)C(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@H]([C@@H]([C@H](CO7)O)O)O)O)O)O
InChI InChI=1S/C38H54O23/c1-14-12-54-37(9-18(14)55-31(49)15-5-3-2-4-6-15)36(51)38(52)21(42)7-16(8-22(38)61-37)32(50)60-35-30(27(47)25(45)20(11-40)57-35)59-34-29(26(46)24(44)19(10-39)56-34)58-33-28(48)23(43)17(41)13-53-33/h2-6,14,16-30,33-36,39-48,51-52H,7-13H2,1H3/t14-,16+,17+,18+,19-,20-,21-,22-,23-,24-,25-,26+,27+,28+,29-,30-,33+,34+,35+,36+,37+,38-/m1/s1
InChI Key WVCGGTWXPMJJSH-APVTVSHJSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C38H54O23
Molecular Weight 878.80 g/mol
Exact Mass 878.30558797 g/mol
Topological Polar Surface Area (TPSA) 360.00 Ų
XlogP -4.60
Atomic LogP (AlogP) -6.14
H-Bond Acceptor 23
H-Bond Donor 12
Rotatable Bonds 10

Synonyms

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CHEMBL145786

2D Structure

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2D Structure of phyllaemblicin E

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6185 61.85%
Caco-2 - 0.8785 87.85%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.6979 69.79%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8330 83.30%
OATP1B3 inhibitior + 0.9617 96.17%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.8292 82.92%
P-glycoprotein inhibitior + 0.7114 71.14%
P-glycoprotein substrate + 0.6301 63.01%
CYP3A4 substrate + 0.7261 72.61%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8717 87.17%
CYP3A4 inhibition - 0.9133 91.33%
CYP2C9 inhibition - 0.9369 93.69%
CYP2C19 inhibition - 0.8837 88.37%
CYP2D6 inhibition - 0.9404 94.04%
CYP1A2 inhibition - 0.9196 91.96%
CYP2C8 inhibition + 0.6896 68.96%
CYP inhibitory promiscuity - 0.9566 95.66%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6051 60.51%
Eye corrosion - 0.9922 99.22%
Eye irritation - 0.9075 90.75%
Skin irritation - 0.7715 77.15%
Skin corrosion - 0.9526 95.26%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8115 81.15%
Micronuclear - 0.7000 70.00%
Hepatotoxicity - 0.6341 63.41%
skin sensitisation - 0.9160 91.60%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.7790 77.90%
Acute Oral Toxicity (c) III 0.4068 40.68%
Estrogen receptor binding + 0.7973 79.73%
Androgen receptor binding + 0.7045 70.45%
Thyroid receptor binding + 0.5360 53.60%
Glucocorticoid receptor binding + 0.6564 65.64%
Aromatase binding + 0.5554 55.54%
PPAR gamma + 0.7218 72.18%
Honey bee toxicity - 0.6567 65.67%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9453 94.53%

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 97.41% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.66% 96.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 96.01% 96.61%
CHEMBL2581 P07339 Cathepsin D 95.66% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 94.66% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.49% 86.33%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 91.86% 95.50%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 89.17% 94.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.70% 97.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.48% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.17% 95.56%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 87.14% 94.08%
CHEMBL5028 O14672 ADAM10 87.03% 97.50%
CHEMBL1951 P21397 Monoamine oxidase A 83.99% 91.49%
CHEMBL226 P30542 Adenosine A1 receptor 83.85% 95.93%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.26% 85.14%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 82.89% 83.00%
CHEMBL245 P20309 Muscarinic acetylcholine receptor M3 82.71% 97.53%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 81.86% 89.67%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.64% 97.14%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 81.43% 89.44%
CHEMBL340 P08684 Cytochrome P450 3A4 80.73% 91.19%

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.
Phyllanthus emblica

Cross-Links

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PubChem 45271325
LOTUS LTS0213784
wikiData Q105313455