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Sporeamicin B

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 26586eca-bcbc-48b8-9b6b-240dffd3ce8d
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
IUPAC Name 6-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-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)15-35(9,43)31(48-33-26(38)23(37(11)12)14-18(3)44-33)20(5)28(21(6)32(41)46-24)47-25-16-34(8,42)30(40)22(7)45-25/h17-18,20-26,28,30-31,33,38,40,42-43H,13-16H2,1-12H3
InChI Key COGYQPKBENVFFL-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) 174.00 Ų
XlogP 2.50
Atomic LogP (AlogP) 2.45
H-Bond Acceptor 13
H-Bond Donor 4
Rotatable Bonds 6

Synonyms

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143313-36-4
6-(4,5-Dihydroxy-4,6-dimethyloxan-2-yl)oxy-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-3,15-dioxabicyclo[10.2.1]pentadec-12-ene-4,14-dione
Erythromycin, 9,10-didehydro-3''-O-demethyl-9-deoxo-11,12-dideoxy-9,12-epoxy-11-oxo-
6-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-8-(4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl)oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-3,15-dioxabicyclo(10.2.1)pentadec-12-ene-4,14-dione
RefChem:185017
SCHEMBL29711517
9,10-Didehydro-3''-O-demethyl-9-deoxo-11,12-dideoxy-9,12-epoxy-11-oxoerythromycin

2D Structure

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2D Structure of Sporeamicin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9741 97.41%
Caco-2 - 0.8658 86.58%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.4180 41.80%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8995 89.95%
OATP1B3 inhibitior + 0.9426 94.26%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.5603 56.03%
P-glycoprotein inhibitior + 0.7267 72.67%
P-glycoprotein substrate + 0.8302 83.02%
CYP3A4 substrate + 0.6932 69.32%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8733 87.33%
CYP3A4 inhibition - 0.6921 69.21%
CYP2C9 inhibition - 0.8543 85.43%
CYP2C19 inhibition - 0.8625 86.25%
CYP2D6 inhibition - 0.9077 90.77%
CYP1A2 inhibition - 0.8537 85.37%
CYP2C8 inhibition - 0.8650 86.50%
CYP inhibitory promiscuity - 0.8878 88.78%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Danger 0.4661 46.61%
Eye corrosion - 0.9854 98.54%
Eye irritation - 0.9119 91.19%
Skin irritation - 0.7355 73.55%
Skin corrosion - 0.9125 91.25%
Ames mutagenesis - 0.7900 79.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6548 65.48%
Micronuclear + 0.6400 64.00%
Hepatotoxicity + 0.8699 86.99%
skin sensitisation - 0.8654 86.54%
Respiratory toxicity + 0.9000 90.00%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.8780 87.80%
Acute Oral Toxicity (c) III 0.5618 56.18%
Estrogen receptor binding + 0.5967 59.67%
Androgen receptor binding + 0.6168 61.68%
Thyroid receptor binding - 0.6161 61.61%
Glucocorticoid receptor binding + 0.7376 73.76%
Aromatase binding + 0.6828 68.28%
PPAR gamma + 0.7213 72.13%
Honey bee toxicity - 0.6655 66.55%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6400 64.00%
Fish aquatic toxicity + 0.8787 87.87%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.00% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.62% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.15% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.39% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.61% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 90.53% 90.17%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 89.29% 96.21%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.07% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.85% 89.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.35% 96.95%
CHEMBL3401 O75469 Pregnane X receptor 86.58% 94.73%
CHEMBL4208 P20618 Proteasome component C5 85.43% 90.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.01% 93.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.86% 92.94%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.07% 86.33%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.59% 96.77%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.29% 94.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.04% 97.14%
CHEMBL2996 Q05655 Protein kinase C delta 83.01% 97.79%
CHEMBL3714130 P46095 G-protein coupled receptor 6 82.75% 97.36%
CHEMBL233 P35372 Mu opioid receptor 82.52% 97.93%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.46% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.02% 100.00%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 81.83% 85.11%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.41% 90.08%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.37% 94.00%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 81.36% 82.38%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 81.20% 95.58%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 81.15% 95.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.08% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 80.83% 92.50%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 80.72% 95.64%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.13% 97.25%

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 84034
LOTUS LTS0138986
wikiData Q104966974