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Efomycin 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 8e0c2fc2-f4de-46c5-81a4-3366a37b3871
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (3E,5E,7S,8S,11E,13E,15S,16S)-8-[(2S,3R,4S)-4-[(2R,4R,5R,6R)-4-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2-hydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-16-[(2S,3R,4S)-4-[(2R,4R,5R,6R)-4-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-5,6-dimethyloxan-2-yl]-3-hydroxypentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione
SMILES (Canonical) CCC1C(OC(CC1OC2CC(C(C(O2)C)O)O)(C(C)C(C(C)C3C(C=CC=CC(=O)OC(C(C=CC=CC(=O)O3)C)C(C)C(C(C)C4(CC(C(C(O4)C)C)OC5CC(C(C(O5)C)O)O)O)O)C)O)O)C
SMILES (Isomeric) CC[C@@H]1[C@H](O[C@](C[C@H]1O[C@H]2C[C@@H]([C@@H]([C@@H](O2)C)O)O)([C@@H](C)[C@@H]([C@H](C)[C@@H]3[C@H](/C=C/C=C/C(=O)O[C@@H]([C@H](/C=C/C=C/C(=O)O3)C)[C@@H](C)[C@H]([C@H](C)[C@]4(C[C@H]([C@@H]([C@H](O4)C)C)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)O)O)O)C)O)O)C
InChI InChI=1S/C53H86O18/c1-13-37-34(10)71-53(63,25-41(37)67-45-23-39(55)49(61)36(12)65-45)32(8)47(59)30(6)51-27(3)19-15-17-20-42(56)68-50(26(2)18-14-16-21-43(57)69-51)29(5)46(58)31(7)52(62)24-40(28(4)33(9)70-52)66-44-22-38(54)48(60)35(11)64-44/h14-21,26-41,44-51,54-55,58-63H,13,22-25H2,1-12H3/b18-14+,19-15+,20-17+,21-16+/t26-,27-,28+,29-,30-,31-,32-,33+,34+,35-,36-,37+,38-,39-,40+,41+,44-,45-,46+,47+,48+,49+,50-,51-,52+,53+/m0/s1
InChI Key SGWODLSBUBNJEQ-JGHNYVBJSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C53H86O18
Molecular Weight 1011.20 g/mol
Exact Mass 1010.58141589 g/mol
Topological Polar Surface Area (TPSA) 270.00 Ų
XlogP 6.70
Atomic LogP (AlogP) 3.73
H-Bond Acceptor 18
H-Bond Donor 8
Rotatable Bonds 13

Synonyms

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CHEMBL3086650

2D Structure

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2D Structure of Efomycin G

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5892 58.92%
Caco-2 - 0.8650 86.50%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.7466 74.66%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8419 84.19%
OATP1B3 inhibitior + 0.8352 83.52%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8852 88.52%
P-glycoprotein inhibitior + 0.7363 73.63%
P-glycoprotein substrate + 0.7387 73.87%
CYP3A4 substrate + 0.6923 69.23%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8907 89.07%
CYP3A4 inhibition - 0.6480 64.80%
CYP2C9 inhibition - 0.9274 92.74%
CYP2C19 inhibition - 0.8868 88.68%
CYP2D6 inhibition - 0.9393 93.93%
CYP1A2 inhibition - 0.9580 95.80%
CYP2C8 inhibition - 0.6381 63.81%
CYP inhibitory promiscuity - 0.9693 96.93%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7027 70.27%
Eye corrosion - 0.9883 98.83%
Eye irritation - 0.9005 90.05%
Skin irritation - 0.6992 69.92%
Skin corrosion - 0.9367 93.67%
Ames mutagenesis - 0.5970 59.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7833 78.33%
Micronuclear - 0.5700 57.00%
Hepatotoxicity + 0.5069 50.69%
skin sensitisation - 0.8734 87.34%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.5111 51.11%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.7643 76.43%
Acute Oral Toxicity (c) III 0.5381 53.81%
Estrogen receptor binding + 0.7981 79.81%
Androgen receptor binding + 0.6625 66.25%
Thyroid receptor binding + 0.6328 63.28%
Glucocorticoid receptor binding + 0.7553 75.53%
Aromatase binding + 0.5852 58.52%
PPAR gamma + 0.7972 79.72%
Honey bee toxicity - 0.6266 62.66%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9629 96.29%

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 98.23% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.91% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.73% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.87% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.35% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 91.94% 90.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.61% 94.45%
CHEMBL2581 P07339 Cathepsin D 91.54% 98.95%
CHEMBL1871 P10275 Androgen Receptor 87.19% 96.43%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.15% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.71% 97.14%
CHEMBL226 P30542 Adenosine A1 receptor 86.43% 95.93%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.27% 96.77%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 86.06% 96.38%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.52% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.71% 95.89%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 84.46% 97.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.40% 99.23%
CHEMBL2094135 Q96BI3 Gamma-secretase 83.24% 98.05%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.96% 96.61%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.56% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.17% 91.07%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.70% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.59% 92.62%
CHEMBL3401 O75469 Pregnane X receptor 80.24% 94.73%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.00% 93.56%

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.
Calendula officinalis

Cross-Links

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PubChem 76317050
LOTUS LTS0022973
wikiData Q104908865