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Sakyomicin 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 2235b585-a25b-4c8c-a5d4-ae3efb9ea2f3
Taxonomy Benzenoids > Anthracenes > Anthraquinones > Anthraquinone glycosides
IUPAC Name (3R,4aR,12bS)-3,4a,8-trihydroxy-12b-[(2R,5R,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C25H26O9/c1-12-15(26)6-7-18(33-12)34-25-17(28)10-23(2,31)11-24(25,32)9-8-14-20(25)22(30)13-4-3-5-16(27)19(13)21(14)29/h3-5,8-9,12,15,18,26-27,31-32H,6-7,10-11H2,1-2H3/t12-,15-,18-,23+,24+,25+/m1/s1
InChI Key DSMQDARJKCLOPP-IHCLWORPSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C25H26O9
Molecular Weight 470.50 g/mol
Exact Mass 470.15768240 g/mol
Topological Polar Surface Area (TPSA) 151.00 Ų
XlogP 0.70
Atomic LogP (AlogP) 1.12
H-Bond Acceptor 9
H-Bond Donor 4
Rotatable Bonds 2

Synonyms

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86413-76-5
CHEMBL2208050
DTXSID701006820
(3R,4aR,12bS)-3,4a,8-trihydroxy-12b-[(2R,5R,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
3,4a,8-Trihydroxy-12b-[(5-hydroxy-6-methyloxan-2-yl)oxy]-3-methyl-3,4,4a,12b-tetrahydrotetraphene-1,7,12(2H)-trione

2D Structure

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2D Structure of Sakyomicin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9602 96.02%
Caco-2 - 0.7602 76.02%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.6993 69.93%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8996 89.96%
OATP1B3 inhibitior + 0.8288 82.88%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7212 72.12%
BSEP inhibitior + 0.7693 76.93%
P-glycoprotein inhibitior - 0.5479 54.79%
P-glycoprotein substrate + 0.5809 58.09%
CYP3A4 substrate + 0.7029 70.29%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8721 87.21%
CYP3A4 inhibition - 0.7903 79.03%
CYP2C9 inhibition - 0.7603 76.03%
CYP2C19 inhibition - 0.7773 77.73%
CYP2D6 inhibition - 0.8248 82.48%
CYP1A2 inhibition + 0.6325 63.25%
CYP2C8 inhibition - 0.5826 58.26%
CYP inhibitory promiscuity - 0.8619 86.19%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6369 63.69%
Eye corrosion - 0.9914 99.14%
Eye irritation - 0.9196 91.96%
Skin irritation - 0.5950 59.50%
Skin corrosion - 0.9096 90.96%
Ames mutagenesis + 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6363 63.63%
Micronuclear - 0.6100 61.00%
Hepatotoxicity + 0.6250 62.50%
skin sensitisation - 0.8169 81.69%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity + 0.7559 75.59%
Acute Oral Toxicity (c) I 0.5091 50.91%
Estrogen receptor binding + 0.7688 76.88%
Androgen receptor binding + 0.7210 72.10%
Thyroid receptor binding + 0.5148 51.48%
Glucocorticoid receptor binding + 0.7591 75.91%
Aromatase binding + 0.7704 77.04%
PPAR gamma + 0.6790 67.90%
Honey bee toxicity - 0.8588 85.88%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9889 98.89%

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 97.85% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.65% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 96.48% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.11% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.38% 89.00%
CHEMBL1937 Q92769 Histone deacetylase 2 93.73% 94.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.22% 86.33%
CHEMBL1951 P21397 Monoamine oxidase A 91.95% 91.49%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.11% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.71% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.20% 97.09%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 86.74% 99.15%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.67% 95.89%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 86.54% 96.21%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.84% 96.77%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 85.37% 96.38%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 84.98% 96.67%
CHEMBL3401 O75469 Pregnane X receptor 84.20% 94.73%
CHEMBL2996 Q05655 Protein kinase C delta 84.12% 97.79%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.03% 96.09%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 83.72% 96.00%
CHEMBL226 P30542 Adenosine A1 receptor 82.60% 95.93%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.50% 93.03%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.91% 97.14%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.32% 92.94%
CHEMBL340 P08684 Cytochrome P450 3A4 80.93% 91.19%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.81% 95.83%

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 135220
LOTUS LTS0189680
wikiData Q83002648