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(1S,4aR,12aS)-3-acetyl-4a-[(2S,4R,5R,6R)-4-[(2S,4R,5S,6R)-4-[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-4,6,7-trihydroxy-1-methoxy-12,12a-dihydro-1H-tetracene-2,5-dione

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 0e68e218-184d-4d13-96c9-3a2da46c63f0
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name (1S,4aR,12aS)-3-acetyl-4a-[(2S,4R,5R,6R)-4-[(2S,4R,5S,6R)-4-[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-4,6,7-trihydroxy-1-methoxy-12,12a-dihydro-1H-tetracene-2,5-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H50O17/c1-15(41)28-34(46)35(51-6)21-11-20-10-19-8-7-9-22(42)29(19)33(45)30(20)38(49)40(21,37(28)48)57-26-13-24(32(44)17(3)53-26)55-25-12-23(31(43)16(2)52-25)56-27-14-39(5,50)36(47)18(4)54-27/h7-10,16-18,21,23-27,31-32,35-36,42-45,47-48,50H,11-14H2,1-6H3/t16-,17-,18-,21+,23-,24-,25+,26+,27+,31+,32-,35+,36-,39+,40-/m1/s1
InChI Key JHYLILVBNSGWRF-OTMGUYQRSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C40H50O17
Molecular Weight 802.80 g/mol
Exact Mass 802.30480012 g/mol
Topological Polar Surface Area (TPSA) 257.00 Ų
XlogP 1.90
Atomic LogP (AlogP) 1.37
H-Bond Acceptor 17
H-Bond Donor 7
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,4aR,12aS)-3-acetyl-4a-[(2S,4R,5R,6R)-4-[(2S,4R,5S,6R)-4-[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-4,6,7-trihydroxy-1-methoxy-12,12a-dihydro-1H-tetracene-2,5-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8427 84.27%
Caco-2 - 0.8756 87.56%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.4242 42.42%
OATP2B1 inhibitior - 0.8569 85.69%
OATP1B1 inhibitior + 0.8295 82.95%
OATP1B3 inhibitior + 0.9104 91.04%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.7708 77.08%
P-glycoprotein inhibitior + 0.7210 72.10%
P-glycoprotein substrate + 0.7204 72.04%
CYP3A4 substrate + 0.7276 72.76%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8722 87.22%
CYP3A4 inhibition - 0.8600 86.00%
CYP2C9 inhibition - 0.8783 87.83%
CYP2C19 inhibition - 0.8478 84.78%
CYP2D6 inhibition - 0.8962 89.62%
CYP1A2 inhibition - 0.7707 77.07%
CYP2C8 inhibition + 0.6713 67.13%
CYP inhibitory promiscuity - 0.9339 93.39%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5158 51.58%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.9123 91.23%
Skin irritation - 0.7284 72.84%
Skin corrosion - 0.9340 93.40%
Ames mutagenesis + 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3855 38.55%
Micronuclear + 0.5600 56.00%
Hepatotoxicity + 0.5500 55.00%
skin sensitisation - 0.8150 81.50%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.5928 59.28%
Acute Oral Toxicity (c) I 0.3904 39.04%
Estrogen receptor binding + 0.8229 82.29%
Androgen receptor binding + 0.7327 73.27%
Thyroid receptor binding + 0.5680 56.80%
Glucocorticoid receptor binding + 0.7503 75.03%
Aromatase binding + 0.6914 69.14%
PPAR gamma + 0.7954 79.54%
Honey bee toxicity - 0.6911 69.11%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9841 98.41%

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 99.63% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.95% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.09% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.02% 96.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 95.45% 94.00%
CHEMBL1951 P21397 Monoamine oxidase A 94.33% 91.49%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.92% 99.23%
CHEMBL2581 P07339 Cathepsin D 92.90% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.85% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.38% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.81% 95.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 88.95% 95.50%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 88.51% 96.39%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.15% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 87.98% 91.19%
CHEMBL3401 O75469 Pregnane X receptor 87.70% 94.73%
CHEMBL2535 P11166 Glucose transporter 87.62% 98.75%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.24% 92.94%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.74% 95.89%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 82.49% 85.11%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.24% 91.24%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.60% 90.71%
CHEMBL2243 O00519 Anandamide amidohydrolase 80.57% 97.53%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.53% 97.14%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 80.44% 96.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.34% 94.45%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 163190433
LOTUS LTS0138585
wikiData Q105128760