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Rediocide G

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 ed516f61-a988-494c-bfc2-03e94a2e7d06
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name [(3R,4S,5S,6R,7R,9S,11R,12S,13S,15R,16S,17S,18R,20S,21S,24E,26Z,28R)-3,4,16,17-tetrahydroxy-15-(hydroxymethyl)-3,6,20-trimethyl-23-oxo-9-phenyl-8,10,14,22,34-pentaoxaoctacyclo[27.2.2.15,9.04,11.07,12.07,18.013,15.017,21]tetratriaconta-24,26-dien-28-yl] benzoate
SMILES (Canonical) CC1CC2C34C(C5C6(C(C3C7C(O7)(C(C2(C1OC(=O)C=CC=CC(C8CCC(CC8)CC6(C)O)OC(=O)C9=CC=CC=C9)O)O)CO)OC(O5)(O4)C1=CC=CC=C1)O)C
SMILES (Isomeric) C[C@H]1C[C@H]2[C@@]34[C@@H]([C@H]5[C@@]6([C@@H]([C@@H]3[C@H]7[C@](O7)([C@H]([C@@]2([C@H]1OC(=O)/C=C/C=C\[C@@H](C8CCC(CC8)C[C@@]6(C)O)OC(=O)C9=CC=CC=C9)O)O)CO)O[C@](O5)(O4)C1=CC=CC=C1)O)C
InChI InChI=1S/C46H54O13/c1-25-22-32-43(52)35(25)55-33(48)17-11-10-16-31(54-39(49)29-12-6-4-7-13-29)28-20-18-27(19-21-28)23-41(3,51)45(53)36-26(2)44(32)34(37-42(24-47,56-37)40(43)50)38(45)58-46(57-36,59-44)30-14-8-5-9-15-30/h4-17,25-28,31-32,34-38,40,47,50-53H,18-24H2,1-3H3/b16-10-,17-11+/t25-,26+,27?,28?,31-,32+,34-,35-,36-,37-,38+,40+,41+,42-,43+,44-,45-,46-/m0/s1
InChI Key VAEBJJRRTFBWLJ-JKUKCDQCSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C46H54O13
Molecular Weight 814.90 g/mol
Exact Mass 814.35644177 g/mol
Topological Polar Surface Area (TPSA) 194.00 Ų
XlogP 4.30
Atomic LogP (AlogP) 3.45
H-Bond Acceptor 13
H-Bond Donor 5
Rotatable Bonds 4

Synonyms

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CHEBI:66296
Q27134838

2D Structure

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2D Structure of Rediocide G

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7358 73.58%
Caco-2 - 0.8684 86.84%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.7490 74.90%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8256 82.56%
OATP1B3 inhibitior + 0.9107 91.07%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7787 77.87%
BSEP inhibitior + 0.9847 98.47%
P-glycoprotein inhibitior + 0.7561 75.61%
P-glycoprotein substrate + 0.7250 72.50%
CYP3A4 substrate + 0.7401 74.01%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8767 87.67%
CYP3A4 inhibition - 0.5769 57.69%
CYP2C9 inhibition - 0.8102 81.02%
CYP2C19 inhibition - 0.8435 84.35%
CYP2D6 inhibition - 0.9268 92.68%
CYP1A2 inhibition - 0.8425 84.25%
CYP2C8 inhibition + 0.8026 80.26%
CYP inhibitory promiscuity - 0.9089 90.89%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6393 63.93%
Eye corrosion - 0.9865 98.65%
Eye irritation - 0.9137 91.37%
Skin irritation - 0.7283 72.83%
Skin corrosion - 0.9372 93.72%
Ames mutagenesis - 0.6270 62.70%
Human Ether-a-go-go-Related Gene inhibition + 0.8195 81.95%
Micronuclear - 0.6300 63.00%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation - 0.8866 88.66%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity + 0.5941 59.41%
Acute Oral Toxicity (c) I 0.4469 44.69%
Estrogen receptor binding + 0.7971 79.71%
Androgen receptor binding + 0.7578 75.78%
Thyroid receptor binding + 0.6003 60.03%
Glucocorticoid receptor binding + 0.7066 70.66%
Aromatase binding + 0.6169 61.69%
PPAR gamma + 0.7584 75.84%
Honey bee toxicity - 0.7196 71.96%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9853 98.53%

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
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.49% 86.33%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 94.85% 94.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.62% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 93.77% 90.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.45% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.24% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.15% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.41% 95.56%
CHEMBL2996 Q05655 Protein kinase C delta 90.46% 97.79%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 90.10% 94.62%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 88.40% 94.08%
CHEMBL2581 P07339 Cathepsin D 88.24% 98.95%
CHEMBL4423 P51684 C-C chemokine receptor type 6 86.94% 91.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.25% 97.14%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.12% 91.07%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 83.11% 83.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.86% 89.00%
CHEMBL5028 O14672 ADAM10 82.81% 97.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.88% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.23% 82.69%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.08% 99.23%
CHEMBL340 P08684 Cytochrome P450 3A4 81.07% 91.19%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.92% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.90% 95.89%

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.
Trigonostemon reidioides

Cross-Links

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PubChem 70697804
LOTUS LTS0254092
wikiData Q27134838