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(+)-Eurotone A

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 b2679aa7-f571-422a-948f-ae8ca44835a8
Taxonomy Benzenoids > Phenanthrenes and derivatives
IUPAC Name (3S,11bS)-1',6,8,8',11b-pentahydroxy-3',4-dimethoxy-6',10-dimethylspiro[1,2-dihydrobenzo[a]phenalene-3,10'-anthracene]-7,9'-dione
SMILES (Canonical) CC1=CC2=C(C(=C1)O)C(=O)C3=C(C24CCC5(C6=C(C(=CC(=C6)C)O)C(=O)C7=C5C4=C(C=C7O)OC)O)C=C(C=C3O)OC
SMILES (Isomeric) CC1=CC2=C(C(=C1)O)C(=O)C3=C([C@]24CC[C@@]5(C6=C(C(=CC(=C6)C)O)C(=O)C7=C5C4=C(C=C7O)OC)O)C=C(C=C3O)OC
InChI InChI=1S/C34H28O9/c1-14-7-17-25(20(35)9-14)31(39)26-18(11-16(42-3)12-22(26)37)33(17)5-6-34(41)19-8-15(2)10-21(36)27(19)32(40)28-23(38)13-24(43-4)29(33)30(28)34/h7-13,35-38,41H,5-6H2,1-4H3/t33-,34-/m0/s1
InChI Key HESLOCMTQNZKEC-HEVIKAOCSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H28O9
Molecular Weight 580.60 g/mol
Exact Mass 580.17333247 g/mol
Topological Polar Surface Area (TPSA) 154.00 Ų
XlogP 5.80
Atomic LogP (AlogP) 4.60
H-Bond Acceptor 9
H-Bond Donor 5
Rotatable Bonds 2

Synonyms

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(3S,11bS)-1',6,8,8',11b-pentahydroxy-3',4-dimethoxy-6',10-dimethylspiro[1,2-dihydrobenzo[a]phenalene-3,10'-anthracene]-7,9'-dione
(3S,11bS)-1',6,8,8',11b-pentahydroxy-3',4-dimethoxy-6',10-dimethylspiro(1,2-dihydrobenzo(a)phenalene-3,10'-anthracene)-7,9'-dione
RefChem:67377
CHEBI:226137

2D Structure

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2D Structure of (+)-Eurotone A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9931 99.31%
Caco-2 - 0.7246 72.46%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.8611 86.11%
OATP2B1 inhibitior - 0.8588 85.88%
OATP1B1 inhibitior + 0.8840 88.40%
OATP1B3 inhibitior + 0.9224 92.24%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9285 92.85%
P-glycoprotein inhibitior + 0.7388 73.88%
P-glycoprotein substrate - 0.7322 73.22%
CYP3A4 substrate + 0.6143 61.43%
CYP2C9 substrate - 0.7925 79.25%
CYP2D6 substrate - 0.7955 79.55%
CYP3A4 inhibition - 0.8392 83.92%
CYP2C9 inhibition - 0.9184 91.84%
CYP2C19 inhibition - 0.8624 86.24%
CYP2D6 inhibition - 0.8992 89.92%
CYP1A2 inhibition + 0.6466 64.66%
CYP2C8 inhibition - 0.6220 62.20%
CYP inhibitory promiscuity - 0.9364 93.64%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.8522 85.22%
Carcinogenicity (trinary) Non-required 0.5794 57.94%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.7373 73.73%
Skin irritation - 0.7820 78.20%
Skin corrosion - 0.9457 94.57%
Ames mutagenesis + 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3738 37.38%
Micronuclear - 0.5741 57.41%
Hepatotoxicity + 0.5900 59.00%
skin sensitisation - 0.9196 91.96%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity + 0.6708 67.08%
Acute Oral Toxicity (c) III 0.5754 57.54%
Estrogen receptor binding + 0.7765 77.65%
Androgen receptor binding + 0.6834 68.34%
Thyroid receptor binding + 0.5312 53.12%
Glucocorticoid receptor binding + 0.7262 72.62%
Aromatase binding + 0.5425 54.25%
PPAR gamma + 0.6917 69.17%
Honey bee toxicity - 0.8394 83.94%
Biodegradation - 1.0000 100.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.8692 86.92%

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
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.69% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.14% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.20% 94.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.70% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.01% 99.23%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 90.76% 99.15%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 89.99% 96.21%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.72% 94.45%
CHEMBL4208 P20618 Proteasome component C5 89.54% 90.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 89.27% 91.07%
CHEMBL1937 Q92769 Histone deacetylase 2 88.80% 94.75%
CHEMBL340 P08684 Cytochrome P450 3A4 86.73% 91.19%
CHEMBL2535 P11166 Glucose transporter 86.01% 98.75%
CHEMBL2581 P07339 Cathepsin D 85.67% 98.95%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 85.37% 100.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 85.04% 96.38%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.92% 86.33%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 84.10% 92.68%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.41% 89.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 82.59% 93.99%
CHEMBL4581 P52732 Kinesin-like protein 1 82.31% 93.18%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 81.05% 91.79%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.56% 97.14%

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 146682108
LOTUS LTS0000042
wikiData Q105027016