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1,6,10-trihydroxy-2-[4-hydroxy-5-[4-hydroxy-6-methyl-5-[6-methyl-5-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]-8-methyltetracene-5,12-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 c6091f73-2a7f-4576-ac85-9db782436564
Taxonomy Benzenoids > Naphthacenes > Tetracenequinones
IUPAC Name 1,6,10-trihydroxy-2-[4-hydroxy-5-[4-hydroxy-6-methyl-5-[6-methyl-5-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]-8-methyltetracene-5,12-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C43H48O15/c1-17-12-25-24(28(45)13-17)14-26-37(40(25)50)39(49)23-7-6-22(38(48)36(23)41(26)51)32-15-29(46)42(20(4)52-32)58-35-16-30(47)43(21(5)55-35)57-34-11-9-31(19(3)54-34)56-33-10-8-27(44)18(2)53-33/h6-8,10,12-14,18-21,29-35,42-43,45-48,50H,9,11,15-16H2,1-5H3
InChI Key NWYUSUAHSWSTCK-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C43H48O15
Molecular Weight 804.80 g/mol
Exact Mass 804.29932082 g/mol
Topological Polar Surface Area (TPSA) 217.00 Ų
XlogP 5.10
Atomic LogP (AlogP) 4.30
H-Bond Acceptor 15
H-Bond Donor 5
Rotatable Bonds 7

Synonyms

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CHEBI:223867
1,6,10-trihydroxy-2-[4-hydroxy-5-[4-hydroxy-6-methyl-5-[6-methyl-5-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]-8-methyltetracene-5,12-dione

2D Structure

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2D Structure of 1,6,10-trihydroxy-2-[4-hydroxy-5-[4-hydroxy-6-methyl-5-[6-methyl-5-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]-8-methyltetracene-5,12-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9074 90.74%
Caco-2 - 0.8690 86.90%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7469 74.69%
OATP2B1 inhibitior - 0.7125 71.25%
OATP1B1 inhibitior + 0.8401 84.01%
OATP1B3 inhibitior + 0.8458 84.58%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9152 91.52%
P-glycoprotein inhibitior + 0.7269 72.69%
P-glycoprotein substrate + 0.7207 72.07%
CYP3A4 substrate + 0.7244 72.44%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8657 86.57%
CYP3A4 inhibition - 0.8889 88.89%
CYP2C9 inhibition - 0.8519 85.19%
CYP2C19 inhibition - 0.9290 92.90%
CYP2D6 inhibition - 0.9266 92.66%
CYP1A2 inhibition - 0.7797 77.97%
CYP2C8 inhibition + 0.5968 59.68%
CYP inhibitory promiscuity - 0.8426 84.26%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.4861 48.61%
Eye corrosion - 0.9921 99.21%
Eye irritation - 0.9087 90.87%
Skin irritation - 0.7389 73.89%
Skin corrosion - 0.9296 92.96%
Ames mutagenesis + 0.6346 63.46%
Human Ether-a-go-go-Related Gene inhibition + 0.6610 66.10%
Micronuclear - 0.5900 59.00%
Hepatotoxicity + 0.6125 61.25%
skin sensitisation - 0.8868 88.68%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.7965 79.65%
Acute Oral Toxicity (c) I 0.4744 47.44%
Estrogen receptor binding + 0.8476 84.76%
Androgen receptor binding + 0.7187 71.87%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7285 72.85%
Aromatase binding + 0.6471 64.71%
PPAR gamma + 0.7582 75.82%
Honey bee toxicity - 0.7526 75.26%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9738 97.38%

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 99.71% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 99.66% 91.49%
CHEMBL2581 P07339 Cathepsin D 98.64% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.34% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.65% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.99% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.15% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 94.10% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.00% 99.23%
CHEMBL226 P30542 Adenosine A1 receptor 93.34% 95.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.47% 100.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 89.74% 96.38%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.01% 94.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.97% 90.71%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 88.76% 99.15%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 87.77% 96.67%
CHEMBL3401 O75469 Pregnane X receptor 86.64% 94.73%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 86.64% 97.33%
CHEMBL340 P08684 Cytochrome P450 3A4 85.13% 91.19%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.08% 92.94%
CHEMBL1871 P10275 Androgen Receptor 83.91% 96.43%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.12% 96.77%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 82.62% 82.67%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 82.45% 96.09%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.85% 96.21%
CHEMBL2056 P21728 Dopamine D1 receptor 81.82% 91.00%

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 72823501
LOTUS LTS0058274
wikiData Q77573181