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Sch 47555

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 0c5dac1e-3e6e-453c-a7b4-708f20bd4514
Taxonomy Phenylpropanoids and polyketides > Angucyclines
IUPAC Name (3R,4aR,12bS)-4a,8,12b-trihydroxy-9-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]-3-methyl-3-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H42O13/c1-17-23(38)7-11-28(47-17)49-25-9-10-26(46-19(25)3)20-5-6-21-30(32(20)41)33(42)22-13-14-36(44)16-35(4,50-29-12-8-24(39)18(2)48-29)15-27(40)37(36,45)31(22)34(21)43/h5-6,8,12-14,17-19,23,25-26,28-29,38,41,44-45H,7,9-11,15-16H2,1-4H3/t17?,18?,19?,23?,25?,26?,28?,29?,35-,36-,37-/m0/s1
InChI Key MCDSLJCOWVFKEL-YBKKMURLSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C37H42O13
Molecular Weight 694.70 g/mol
Exact Mass 694.26254139 g/mol
Topological Polar Surface Area (TPSA) 195.00 Ų
XlogP 1.50
Atomic LogP (AlogP) 2.62
H-Bond Acceptor 13
H-Bond Donor 4
Rotatable Bonds 5

Synonyms

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150050-21-8
Sch-47555
(3R,4aR,12bS)-4a,8,12b-trihydroxy-9-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]-3-methyl-3-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
DTXSID20933866
(3R,4aR,12bS)-4a,8,12b-trihydroxy-9-[5-(5-hydroxy-6-methyl-tetrahydropyran-2-yl)oxy-6-methyl-tetrahydropyran-2-yl]-3-methyl-3-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
4a,8,12b-Trihydroxy-9-{5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}-3-methyl-3-[(6-methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl)oxy]-3,4,4a,12b-tetrahydrotetraphene-1,7,12(2H)-trione
Benz(a)anthracene-1,7,12(2H)-trione, 3-((5,6-dihydro-6-methyl-5-oxo-2H-pyran-2-yl)oxy)-3,4,4a,12b-tetrahydro-4a,8,12b-trihydroxy-3-methyl-9-(tetrahydro-6-methyl-5-((tetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl)oxy)-2H-pyran-2-yl)-, (2S-(2alpha(2S*(3S*(2R*,6R*),4aS*,12bR*),5R*,6S*),5alpha,6beta))-
Benz[a]anthracene-1,7,12(2H)-trione, 3-[(5,6-dihydro-6-methyl-5-oxo-2H-pyran-2-yl)oxy]-3,4,4a,12b-tetrahydro-4a,8,12b-trihydroxy-3-methyl-9-[tetrahydro-6-methyl-5-[(tetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl)oxy]-2H-pyran-2-yl]-, (3R,4aR,12bS)-

2D Structure

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2D Structure of Sch 47555

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9659 96.59%
Caco-2 - 0.8529 85.29%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.7890 78.90%
OATP2B1 inhibitior - 0.7103 71.03%
OATP1B1 inhibitior + 0.8325 83.25%
OATP1B3 inhibitior - 0.2746 27.46%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7821 78.21%
BSEP inhibitior + 0.9791 97.91%
P-glycoprotein inhibitior + 0.7792 77.92%
P-glycoprotein substrate + 0.7659 76.59%
CYP3A4 substrate + 0.7457 74.57%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8719 87.19%
CYP3A4 inhibition - 0.8817 88.17%
CYP2C9 inhibition - 0.8078 80.78%
CYP2C19 inhibition - 0.8323 83.23%
CYP2D6 inhibition - 0.9291 92.91%
CYP1A2 inhibition - 0.7137 71.37%
CYP2C8 inhibition + 0.7337 73.37%
CYP inhibitory promiscuity - 0.9388 93.88%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5453 54.53%
Eye corrosion - 0.9908 99.08%
Eye irritation - 0.9207 92.07%
Skin irritation - 0.6269 62.69%
Skin corrosion - 0.9211 92.11%
Ames mutagenesis + 0.5446 54.46%
Human Ether-a-go-go-Related Gene inhibition + 0.6546 65.46%
Micronuclear - 0.6000 60.00%
Hepatotoxicity + 0.6175 61.75%
skin sensitisation - 0.8425 84.25%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity + 0.5676 56.76%
Acute Oral Toxicity (c) I 0.4742 47.42%
Estrogen receptor binding + 0.8583 85.83%
Androgen receptor binding + 0.7528 75.28%
Thyroid receptor binding + 0.5685 56.85%
Glucocorticoid receptor binding + 0.7608 76.08%
Aromatase binding + 0.6792 67.92%
PPAR gamma + 0.7107 71.07%
Honey bee toxicity - 0.7440 74.40%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9924 99.24%

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 99.24% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.94% 98.95%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 95.67% 96.38%
CHEMBL1951 P21397 Monoamine oxidase A 95.27% 91.49%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.87% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.79% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.81% 95.89%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.23% 96.77%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.03% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 91.41% 95.93%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 91.34% 97.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.31% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.59% 95.56%
CHEMBL4208 P20618 Proteasome component C5 88.83% 90.00%
CHEMBL2996 Q05655 Protein kinase C delta 88.32% 97.79%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 87.13% 96.67%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.10% 85.14%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 86.96% 93.04%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.76% 94.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.26% 96.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.44% 97.14%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 83.89% 93.10%
CHEMBL301 P24941 Cyclin-dependent kinase 2 83.75% 91.23%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.12% 97.25%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.71% 92.94%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 82.35% 95.64%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.06% 96.21%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.98% 86.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.35% 90.71%

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 122719
LOTUS LTS0185433
wikiData Q75064691