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1-[2,4,9,12-Tetrahydroxy-5-[5-(1-hydroxyethylidene)-6-methyl-1,8,9,10-tetraoxoanthracen-2-ylidene]-12-methyl-14-oxo-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3,6,8-trien-11-yl]ethyl acetate

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 ba691acd-fa2e-4d0a-8977-e53c135397a2
Taxonomy Benzenoids > Anthracenes
IUPAC Name 1-[2,4,9,12-tetrahydroxy-5-[5-(1-hydroxyethylidene)-6-methyl-1,8,9,10-tetraoxoanthracen-2-ylidene]-12-methyl-14-oxo-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3,6,8-trien-11-yl]ethyl acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H30O13/c1-12-10-20(39)25-26(22(12)13(2)37)29(43)18-8-6-16(27(41)23(18)30(25)44)17-7-9-19-24(28(17)42)33(46)35-21(40)11-34(5,47)31(14(3)48-15(4)38)36(35,49-35)32(19)45/h6-10,14,31,33,37,42,45-47H,11H2,1-5H3
InChI Key POIFLRGEAFVQDF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H30O13
Molecular Weight 670.60 g/mol
Exact Mass 670.16864101 g/mol
Topological Polar Surface Area (TPSA) 225.00 Ų
XlogP -1.50
Atomic LogP (AlogP) -1.05
H-Bond Acceptor 13
H-Bond Donor 5
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1-[2,4,9,12-Tetrahydroxy-5-[5-(1-hydroxyethylidene)-6-methyl-1,8,9,10-tetraoxoanthracen-2-ylidene]-12-methyl-14-oxo-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3,6,8-trien-11-yl]ethyl acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9704 97.04%
Caco-2 - 0.8417 84.17%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.5419 54.19%
OATP2B1 inhibitior + 0.5796 57.96%
OATP1B1 inhibitior + 0.8614 86.14%
OATP1B3 inhibitior + 0.9037 90.37%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.8840 88.40%
P-glycoprotein inhibitior + 0.7347 73.47%
P-glycoprotein substrate + 0.5910 59.10%
CYP3A4 substrate + 0.6987 69.87%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8741 87.41%
CYP3A4 inhibition - 0.6161 61.61%
CYP2C9 inhibition - 0.6425 64.25%
CYP2C19 inhibition - 0.7206 72.06%
CYP2D6 inhibition - 0.8814 88.14%
CYP1A2 inhibition - 0.7598 75.98%
CYP2C8 inhibition + 0.6526 65.26%
CYP inhibitory promiscuity - 0.6515 65.15%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9743 97.43%
Carcinogenicity (trinary) Non-required 0.4298 42.98%
Eye corrosion - 0.9881 98.81%
Eye irritation - 0.9060 90.60%
Skin irritation - 0.6876 68.76%
Skin corrosion - 0.9256 92.56%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4033 40.33%
Micronuclear + 0.6300 63.00%
Hepatotoxicity - 0.6344 63.44%
skin sensitisation - 0.7687 76.87%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) I 0.4144 41.44%
Estrogen receptor binding + 0.8114 81.14%
Androgen receptor binding + 0.7427 74.27%
Thyroid receptor binding + 0.6031 60.31%
Glucocorticoid receptor binding + 0.7471 74.71%
Aromatase binding + 0.7308 73.08%
PPAR gamma + 0.6974 69.74%
Honey bee toxicity - 0.7972 79.72%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.9902 99.02%

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 99.48% 91.11%
CHEMBL1937 Q92769 Histone deacetylase 2 95.95% 94.75%
CHEMBL2581 P07339 Cathepsin D 95.45% 98.95%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 93.58% 99.15%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.66% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.45% 95.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.72% 93.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 90.72% 95.50%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 89.17% 94.62%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.24% 90.71%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 87.77% 95.34%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.01% 99.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.96% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.88% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.77% 89.00%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 85.54% 85.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 82.94% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.80% 85.14%
CHEMBL3524 P56524 Histone deacetylase 4 82.75% 92.97%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 82.66% 89.62%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 82.51% 96.38%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.44% 100.00%

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 162895020
LOTUS LTS0228765
wikiData Q104195138