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3,13,19-Trihydroxy-5,7,23-trimethoxy-13,25-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.020,29.022,27]nonacosa-1(17),2,4,6,8,10,18,20(29),22(27),23,25-undecaene-15,21,28-trione

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 49cba99f-9ce4-46fd-ab6c-91941e4eaf16
Taxonomy Benzenoids > Anthracenes > Anthraquinones
IUPAC Name 3,13,19-trihydroxy-5,7,23-trimethoxy-13,25-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.020,29.022,27]nonacosa-1(17),2,4,6,8,10,18,20(29),22(27),23,25-undecaene-15,21,28-trione
SMILES (Canonical) CC1=CC2=C(C(=C1)OC)C(=O)C3=C(C2=O)C4=C(C=C3O)OC(=O)CC(CC5=CC6=CC(=CC(=C6C(=C54)O)OC)OC)(C)O
SMILES (Isomeric) CC1=CC2=C(C(=C1)OC)C(=O)C3=C(C2=O)C4=C(C=C3O)OC(=O)CC(CC5=CC6=CC(=CC(=C6C(=C54)O)OC)OC)(C)O
InChI InChI=1S/C33H28O10/c1-14-6-18-26(20(7-14)41-4)32(38)27-19(34)11-22-28(29(27)30(18)36)25-16(12-33(2,39)13-23(35)43-22)8-15-9-17(40-3)10-21(42-5)24(15)31(25)37/h6-11,34,37,39H,12-13H2,1-5H3
InChI Key ZYOFIYSFMIJPDB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H28O10
Molecular Weight 584.60 g/mol
Exact Mass 584.16824709 g/mol
Topological Polar Surface Area (TPSA) 149.00 Ų
XlogP 5.10
Atomic LogP (AlogP) 4.63
H-Bond Acceptor 10
H-Bond Donor 3
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3,13,19-Trihydroxy-5,7,23-trimethoxy-13,25-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.020,29.022,27]nonacosa-1(17),2,4,6,8,10,18,20(29),22(27),23,25-undecaene-15,21,28-trione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9649 96.49%
Caco-2 - 0.7266 72.66%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.6452 64.52%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8610 86.10%
OATP1B3 inhibitior + 0.9250 92.50%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9659 96.59%
P-glycoprotein inhibitior + 0.8550 85.50%
P-glycoprotein substrate - 0.6131 61.31%
CYP3A4 substrate + 0.6698 66.98%
CYP2C9 substrate + 0.7992 79.92%
CYP2D6 substrate - 0.8436 84.36%
CYP3A4 inhibition - 0.8468 84.68%
CYP2C9 inhibition - 0.8977 89.77%
CYP2C19 inhibition - 0.9487 94.87%
CYP2D6 inhibition - 0.8478 84.78%
CYP1A2 inhibition - 0.6074 60.74%
CYP2C8 inhibition + 0.6134 61.34%
CYP inhibitory promiscuity - 0.9109 91.09%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9024 90.24%
Carcinogenicity (trinary) Non-required 0.5049 50.49%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.8512 85.12%
Skin irritation - 0.8094 80.94%
Skin corrosion - 0.9560 95.60%
Ames mutagenesis + 0.6546 65.46%
Human Ether-a-go-go-Related Gene inhibition + 0.6700 67.00%
Micronuclear + 0.5700 57.00%
Hepatotoxicity - 0.5500 55.00%
skin sensitisation - 0.9233 92.33%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity + 0.7645 76.45%
Acute Oral Toxicity (c) III 0.3736 37.36%
Estrogen receptor binding + 0.7957 79.57%
Androgen receptor binding + 0.6327 63.27%
Thyroid receptor binding + 0.5379 53.79%
Glucocorticoid receptor binding + 0.8320 83.20%
Aromatase binding + 0.7312 73.12%
PPAR gamma + 0.7045 70.45%
Honey bee toxicity - 0.7771 77.71%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9505 95.05%

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%
CHEMBL3192 Q9BY41 Histone deacetylase 8 96.62% 93.99%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.28% 94.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 95.73% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.62% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.28% 85.14%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 94.10% 99.15%
CHEMBL241 Q14432 Phosphodiesterase 3A 93.40% 92.94%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 93.33% 96.21%
CHEMBL2581 P07339 Cathepsin D 92.61% 98.95%
CHEMBL4208 P20618 Proteasome component C5 92.59% 90.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.33% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.87% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.36% 86.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.84% 91.07%
CHEMBL230 P35354 Cyclooxygenase-2 87.69% 89.63%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 86.10% 96.67%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.65% 95.89%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 84.74% 94.42%
CHEMBL4581 P52732 Kinesin-like protein 1 84.26% 93.18%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 83.55% 91.79%
CHEMBL2708 Q16584 Mitogen-activated protein kinase kinase kinase 11 81.83% 81.14%
CHEMBL2535 P11166 Glucose transporter 81.49% 98.75%
CHEMBL2056 P21728 Dopamine D1 receptor 81.15% 91.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.49% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 80.33% 91.19%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 80.18% 98.00%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 80.12% 96.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 80.06% 93.40%

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.
Celosia argentea

Cross-Links

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PubChem 162851114
LOTUS LTS0226132
wikiData Q105249440