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Senfolomycin A

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 1c0d79d4-bf77-4fe5-87a8-c36f4d3ae90c
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
IUPAC Name 3-[4-(5-acetyl-5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-6-(acetyloxymethyl)-3-hydroxy-5-[(Z)-2-isothiocyanatobut-2-enoyl]oxyoxan-2-yl]-2,3-dihydroxy-6-imino-5-oxocyclohexene-1-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H36N2O16S/c1-6-14(31-10-48)27(39)47-22-16(9-43-13(4)33)45-25(28(40)8-15(34)20(30)19(24(28)36)26(37)38)21(35)23(22)46-18-7-17(42-5)29(41,11(2)32)12(3)44-18/h6,12,16-18,21-23,25,30,35-36,40-41H,7-9H2,1-5H3,(H,37,38)/b14-6-,30-20?
InChI Key YASNRWMRDSCJIV-HHIRRDRHSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C29H36N2O16S
Molecular Weight 700.70 g/mol
Exact Mass 700.17855424 g/mol
Topological Polar Surface Area (TPSA) 310.00 Ų
XlogP -0.70
Atomic LogP (AlogP) -0.93
H-Bond Acceptor 18
H-Bond Donor 6
Rotatable Bonds 11

Synonyms

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11017-36-0
3-(4-(5-acetyl-5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-6-(acetyloxymethyl)-3-hydroxy-5-((Z)-2-isothiocyanatobut-2-enoyl)oxyoxan-2-yl)-2,3-dihydroxy-6-imino-5-oxocyclohexene-1-carboxylic acid
3-[4-(5-acetyl-5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-6-(acetyloxymethyl)-3-hydroxy-5-[(Z)-2-isothiocyanatobut-2-enoyl]oxyoxan-2-yl]-2,3-dihydroxy-6-imino-5-oxocyclohexene-1-carboxylic acid
RefChem:182391
5-[4-(5-acetyl-5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-6-(acetyloxymethyl)-3-hydroxy-5-[(Z)-2-isothiocyanatobut-2-enoyl]oxyoxan-2-yl]-2-amino-5-hydroxy-3,6-dioxocyclohexene-1-carboxylic acid
SCHEMBL29711544

2D Structure

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2D Structure of Senfolomycin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.8551 85.51%
Caco-2 - 0.8664 86.64%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.5201 52.01%
OATP2B1 inhibitior - 0.8588 85.88%
OATP1B1 inhibitior + 0.8283 82.83%
OATP1B3 inhibitior + 0.9392 93.92%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.8945 89.45%
P-glycoprotein inhibitior + 0.7279 72.79%
P-glycoprotein substrate + 0.7780 77.80%
CYP3A4 substrate + 0.7218 72.18%
CYP2C9 substrate - 0.8065 80.65%
CYP2D6 substrate - 0.8827 88.27%
CYP3A4 inhibition - 0.8973 89.73%
CYP2C9 inhibition - 0.7692 76.92%
CYP2C19 inhibition - 0.7538 75.38%
CYP2D6 inhibition - 0.8821 88.21%
CYP1A2 inhibition - 0.7853 78.53%
CYP2C8 inhibition + 0.6743 67.43%
CYP inhibitory promiscuity - 0.7083 70.83%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.5767 57.67%
Eye corrosion - 0.9828 98.28%
Eye irritation - 0.9140 91.40%
Skin irritation - 0.7613 76.13%
Skin corrosion - 0.9210 92.10%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6443 64.43%
Micronuclear + 0.8200 82.00%
Hepatotoxicity - 0.5573 55.73%
skin sensitisation - 0.7938 79.38%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity + 0.6384 63.84%
Acute Oral Toxicity (c) III 0.6062 60.62%
Estrogen receptor binding + 0.8293 82.93%
Androgen receptor binding + 0.6271 62.71%
Thyroid receptor binding + 0.5191 51.91%
Glucocorticoid receptor binding + 0.7526 75.26%
Aromatase binding + 0.7339 73.39%
PPAR gamma + 0.7045 70.45%
Honey bee toxicity - 0.6534 65.34%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.7575 75.75%

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 99.35% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 99.32% 83.82%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.78% 85.14%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 94.04% 96.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 93.78% 89.34%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.30% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.12% 99.23%
CHEMBL340 P08684 Cytochrome P450 3A4 89.98% 91.19%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.66% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.63% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.97% 89.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.01% 94.33%
CHEMBL2581 P07339 Cathepsin D 86.82% 98.95%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 85.97% 94.80%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.58% 93.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.76% 97.09%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.66% 96.95%
CHEMBL2413 P32246 C-C chemokine receptor type 1 84.61% 89.50%
CHEMBL5028 O14672 ADAM10 84.58% 97.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.16% 99.17%
CHEMBL5255 O00206 Toll-like receptor 4 82.00% 92.50%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 81.97% 97.21%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.63% 95.56%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 81.18% 82.38%

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 135754253
LOTUS LTS0256370
wikiData Q105345560