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Julichrome Q5.6

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 ba3b726e-238f-4608-83ab-2ce081b5fdcc
Taxonomy Benzenoids > Anthracenes > Anthraquinones
IUPAC Name 1-[(1S,2S)-6-(5-acetyl-1,8-dihydroxy-6-methyl-9,10-dioxoanthracen-2-yl)-2,5,10-trihydroxy-2-methyl-4-oxo-1,3-dihydroanthracen-1-yl]ethyl acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H30O11/c1-13-10-22(39)28-29(24(13)14(2)37)33(43)20-9-8-19(32(42)27(20)35(28)45)18-7-6-17-11-21-26(34(44)25(17)31(18)41)23(40)12-36(5,46)30(21)15(3)47-16(4)38/h6-11,15,30,39,41-42,44,46H,12H2,1-5H3/t15?,30-,36+/m1/s1
InChI Key BVTZYWKIAAZCNI-SRKKSHFISA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C36H30O11
Molecular Weight 638.60 g/mol
Exact Mass 638.17881177 g/mol
Topological Polar Surface Area (TPSA) 196.00 Ų
XlogP 4.90
Atomic LogP (AlogP) 4.99
H-Bond Acceptor 11
H-Bond Donor 5
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Julichrome Q5.6

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9682 96.82%
Caco-2 - 0.8373 83.73%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.7409 74.09%
OATP2B1 inhibitior + 0.5738 57.38%
OATP1B1 inhibitior + 0.8656 86.56%
OATP1B3 inhibitior + 0.8560 85.60%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8925 89.25%
P-glycoprotein inhibitior + 0.7422 74.22%
P-glycoprotein substrate + 0.6084 60.84%
CYP3A4 substrate + 0.6921 69.21%
CYP2C9 substrate - 0.5844 58.44%
CYP2D6 substrate - 0.8713 87.13%
CYP3A4 inhibition - 0.7564 75.64%
CYP2C9 inhibition - 0.7311 73.11%
CYP2C19 inhibition - 0.9032 90.32%
CYP2D6 inhibition - 0.9053 90.53%
CYP1A2 inhibition - 0.6030 60.30%
CYP2C8 inhibition + 0.6836 68.36%
CYP inhibitory promiscuity - 0.8477 84.77%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9311 93.11%
Carcinogenicity (trinary) Non-required 0.5296 52.96%
Eye corrosion - 0.9948 99.48%
Eye irritation - 0.8970 89.70%
Skin irritation - 0.7520 75.20%
Skin corrosion - 0.9377 93.77%
Ames mutagenesis + 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8442 84.42%
Micronuclear + 0.5200 52.00%
Hepatotoxicity + 0.6000 60.00%
skin sensitisation - 0.8990 89.90%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.6200 62.00%
Acute Oral Toxicity (c) III 0.4798 47.98%
Estrogen receptor binding + 0.7837 78.37%
Androgen receptor binding + 0.7692 76.92%
Thyroid receptor binding + 0.6080 60.80%
Glucocorticoid receptor binding + 0.7535 75.35%
Aromatase binding + 0.6428 64.28%
PPAR gamma + 0.6916 69.16%
Honey bee toxicity - 0.8033 80.33%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9936 99.36%

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 99.45% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.74% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.77% 89.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 95.72% 99.15%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.41% 85.14%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 93.50% 93.03%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 93.12% 96.38%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 93.03% 96.21%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.00% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.75% 96.09%
CHEMBL284 P27487 Dipeptidyl peptidase IV 90.52% 95.69%
CHEMBL240 Q12809 HERG 89.64% 89.76%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 89.56% 96.67%
CHEMBL1937 Q92769 Histone deacetylase 2 89.28% 94.75%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.49% 97.25%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 88.19% 85.30%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.73% 94.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.10% 93.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.68% 94.45%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 86.54% 97.21%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.20% 91.24%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 86.04% 93.04%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 85.24% 85.11%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.23% 90.71%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 84.37% 100.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 84.15% 89.62%
CHEMBL2056 P21728 Dopamine D1 receptor 83.83% 91.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.80% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.49% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.43% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.13% 86.33%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.25% 96.95%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 82.16% 83.10%

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 101821122
LOTUS LTS0022640
wikiData Q77376657