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1,6,10-trihydroxy-2-[3-hydroxy-5-methyl-4-[6-methyl-5-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]oxan-2-yl]oxycyclohexyl]-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 467cfbe1-b530-48c7-a3a0-9c57212acad7
Taxonomy Benzenoids > Naphthacenes > Tetracenequinones
IUPAC Name 1,6,10-trihydroxy-2-[3-hydroxy-5-methyl-4-[6-methyl-5-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]oxan-2-yl]oxycyclohexyl]-8-methyltetracene-5,12-dione
SMILES (Canonical) CC1CC(CC(C1OC2CCC(C(O2)C)OC3C=CC(=O)C(O3)C)O)C4=C(C5=C(C=C4)C(=O)C6=C(C5=O)C=C7C(=CC(=CC7=C6O)C)O)O
SMILES (Isomeric) CC1CC(CC(C1OC2CCC(C(O2)C)OC3C=CC(=O)C(O3)C)O)C4=C(C5=C(C=C4)C(=O)C6=C(C5=O)C=C7C(=CC(=CC7=C6O)C)O)O
InChI InChI=1S/C38H40O11/c1-16-11-24-23(27(40)12-16)15-25-33(36(24)44)35(43)22-6-5-21(34(42)32(22)37(25)45)20-13-17(2)38(28(41)14-20)49-31-10-8-29(19(4)47-31)48-30-9-7-26(39)18(3)46-30/h5-7,9,11-12,15,17-20,28-31,38,40-42,44H,8,10,13-14H2,1-4H3
InChI Key LMLAVEQYPZJBBH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H40O11
Molecular Weight 672.70 g/mol
Exact Mass 672.25706209 g/mol
Topological Polar Surface Area (TPSA) 169.00 Ų
XlogP 6.30
Atomic LogP (AlogP) 5.08
H-Bond Acceptor 11
H-Bond Donor 4
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1,6,10-trihydroxy-2-[3-hydroxy-5-methyl-4-[6-methyl-5-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]oxan-2-yl]oxycyclohexyl]-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 + 0.9196 91.96%
Caco-2 - 0.8660 86.60%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.7425 74.25%
OATP2B1 inhibitior - 0.5689 56.89%
OATP1B1 inhibitior + 0.8272 82.72%
OATP1B3 inhibitior + 0.8111 81.11%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9295 92.95%
P-glycoprotein inhibitior + 0.7215 72.15%
P-glycoprotein substrate + 0.7274 72.74%
CYP3A4 substrate + 0.7315 73.15%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8705 87.05%
CYP3A4 inhibition - 0.8557 85.57%
CYP2C9 inhibition - 0.8939 89.39%
CYP2C19 inhibition - 0.9105 91.05%
CYP2D6 inhibition - 0.9381 93.81%
CYP1A2 inhibition - 0.6016 60.16%
CYP2C8 inhibition + 0.6547 65.47%
CYP inhibitory promiscuity - 0.8954 89.54%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5834 58.34%
Eye corrosion - 0.9925 99.25%
Eye irritation - 0.9255 92.55%
Skin irritation - 0.7336 73.36%
Skin corrosion - 0.9340 93.40%
Ames mutagenesis + 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4085 40.85%
Micronuclear - 0.6300 63.00%
Hepatotoxicity + 0.6250 62.50%
skin sensitisation - 0.8885 88.85%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.8134 81.34%
Acute Oral Toxicity (c) I 0.5687 56.87%
Estrogen receptor binding + 0.8465 84.65%
Androgen receptor binding + 0.7572 75.72%
Thyroid receptor binding + 0.5198 51.98%
Glucocorticoid receptor binding + 0.7592 75.92%
Aromatase binding + 0.7150 71.50%
PPAR gamma + 0.7461 74.61%
Honey bee toxicity - 0.7556 75.56%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9928 99.28%

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
CHEMBL1951 P21397 Monoamine oxidase A 99.97% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.50% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.96% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.83% 89.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 97.00% 96.38%
CHEMBL226 P30542 Adenosine A1 receptor 96.70% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.41% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 94.87% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.64% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.34% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.71% 100.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.64% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.50% 94.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.95% 99.15%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.35% 90.71%
CHEMBL3401 O75469 Pregnane X receptor 86.72% 94.73%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 86.49% 96.21%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 84.76% 96.67%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 84.52% 90.93%
CHEMBL340 P08684 Cytochrome P450 3A4 83.39% 91.19%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.22% 96.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.84% 96.77%
CHEMBL1871 P10275 Androgen Receptor 82.57% 96.43%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.34% 92.94%
CHEMBL2056 P21728 Dopamine D1 receptor 82.09% 91.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.02% 93.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.69% 86.33%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.07% 96.95%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.05% 97.33%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.57% 93.03%

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 162816272
LOTUS LTS0111406
wikiData Q104171095