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Sporeamicin C

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 b999f8c6-c795-4737-9697-9ee499ec164b
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
IUPAC Name 2-ethyl-9-hydroxy-6-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-8-[3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,15-dioxabicyclo[10.2.1]pentadec-12-ene-4,14-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H61NO12/c1-13-24-36(10)29(39)19(4)27(49-36)17(2)15-34(8,42)31(48-33-26(38)23(37-11)14-18(3)44-33)20(5)28(21(6)32(41)46-24)47-25-16-35(9,43-12)30(40)22(7)45-25/h17-18,20-26,28,30-31,33,37-38,40,42H,13-16H2,1-12H3
InChI Key PLXBYEZLPVFWDI-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C36H61NO12
Molecular Weight 699.90 g/mol
Exact Mass 699.41937638 g/mol
Topological Polar Surface Area (TPSA) 171.00 Ų
XlogP 2.60
Atomic LogP (AlogP) 2.76
H-Bond Acceptor 13
H-Bond Donor 4
Rotatable Bonds 7

Synonyms

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141340-34-3
2-ethyl-9-hydroxy-6-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-8-[3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,15-dioxabicyclo[10.2.1]pentadec-12-ene-4,14-dione
Erythromycin 9,10-didehydro-N-demethyl-9-deoxo-11,12-dideoxy-9,12-epoxy-11-oxo-
N-Demethyl-9-deoxo-11,12-dideoxy-9,12-epoxy-11-oxo-9,10-didehydroerythromycin

2D Structure

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2D Structure of Sporeamicin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9631 96.31%
Caco-2 - 0.8541 85.41%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.8571 85.71%
Subcellular localzation Mitochondria 0.3796 37.96%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8598 85.98%
OATP1B3 inhibitior + 0.9306 93.06%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.6648 66.48%
P-glycoprotein inhibitior + 0.7499 74.99%
P-glycoprotein substrate + 0.8265 82.65%
CYP3A4 substrate + 0.6959 69.59%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8747 87.47%
CYP3A4 inhibition - 0.7678 76.78%
CYP2C9 inhibition - 0.8668 86.68%
CYP2C19 inhibition - 0.8923 89.23%
CYP2D6 inhibition - 0.9242 92.42%
CYP1A2 inhibition - 0.8682 86.82%
CYP2C8 inhibition - 0.6888 68.88%
CYP inhibitory promiscuity - 0.7616 76.16%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Danger 0.4625 46.25%
Eye corrosion - 0.9876 98.76%
Eye irritation - 0.9125 91.25%
Skin irritation - 0.7049 70.49%
Skin corrosion - 0.9171 91.71%
Ames mutagenesis - 0.7437 74.37%
Human Ether-a-go-go-Related Gene inhibition - 0.6773 67.73%
Micronuclear + 0.6700 67.00%
Hepatotoxicity + 0.6875 68.75%
skin sensitisation - 0.8392 83.92%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.7450 74.50%
Acute Oral Toxicity (c) III 0.5264 52.64%
Estrogen receptor binding + 0.6036 60.36%
Androgen receptor binding + 0.6405 64.05%
Thyroid receptor binding - 0.6008 60.08%
Glucocorticoid receptor binding + 0.7597 75.97%
Aromatase binding + 0.7086 70.86%
PPAR gamma + 0.7133 71.33%
Honey bee toxicity - 0.6095 60.95%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6500 65.00%
Fish aquatic toxicity + 0.8426 84.26%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.33% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.66% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.72% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.38% 91.11%
CHEMBL2581 P07339 Cathepsin D 93.93% 98.95%
CHEMBL2996 Q05655 Protein kinase C delta 93.45% 97.79%
CHEMBL299 P17252 Protein kinase C alpha 93.18% 98.03%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 91.84% 95.58%
CHEMBL221 P23219 Cyclooxygenase-1 89.48% 90.17%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 89.16% 94.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.49% 95.56%
CHEMBL4630 O14757 Serine/threonine-protein kinase Chk1 88.34% 97.03%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.20% 97.14%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.62% 91.07%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.44% 96.95%
CHEMBL3401 O75469 Pregnane X receptor 87.44% 94.73%
CHEMBL1951 P21397 Monoamine oxidase A 86.98% 91.49%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.32% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.90% 89.00%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 83.76% 80.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.61% 86.33%
CHEMBL5255 O00206 Toll-like receptor 4 83.03% 92.50%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 82.79% 82.38%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.61% 91.24%
CHEMBL4208 P20618 Proteasome component C5 82.59% 90.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.94% 99.23%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 81.39% 85.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.86% 97.25%
CHEMBL3714130 P46095 G-protein coupled receptor 6 80.69% 97.36%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.53% 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.
There are no matching plants.

Cross-Links

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PubChem 84032
LOTUS LTS0107068
wikiData Q105211296