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1,6,11-Trihydroxy-8-[4-hydroxy-5-[5-hydroxy-4-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3-methyl-5,6-dihydrobenzo[a]anthracene-7,12-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 ddbd5731-b221-4f1c-b0f3-93c653adf091
Taxonomy Benzenoids > Anthracenes > Anthraquinones
IUPAC Name 1,6,11-trihydroxy-8-[4-hydroxy-5-[5-hydroxy-4-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3-methyl-5,6-dihydrobenzo[a]anthracene-7,12-dione
SMILES (Canonical) CC1C(CCC(O1)OC2CC(OC(C2O)C)OC3C(OC(CC3O)OC4=C5C(=C(C=C4)O)C(=O)C6=C(C5=O)C(CC7=C6C(=CC(=C7)C)O)O)C)O
SMILES (Isomeric) CC1C(CCC(O1)OC2CC(OC(C2O)C)OC3C(OC(CC3O)OC4=C5C(=C(C=C4)O)C(=O)C6=C(C5=O)C(CC7=C6C(=CC(=C7)C)O)O)C)O
InChI InChI=1S/C37H44O14/c1-14-9-18-11-22(41)31-33(29(18)21(40)10-14)36(45)30-20(39)5-7-24(32(30)35(31)44)49-27-12-23(42)37(17(4)48-27)51-28-13-25(34(43)16(3)47-28)50-26-8-6-19(38)15(2)46-26/h5,7,9-10,15-17,19,22-23,25-28,34,37-43H,6,8,11-13H2,1-4H3
InChI Key RYRHTBKDZLGPGI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H44O14
Molecular Weight 712.70 g/mol
Exact Mass 712.27310607 g/mol
Topological Polar Surface Area (TPSA) 211.00 Ų
XlogP 2.50
Atomic LogP (AlogP) 2.18
H-Bond Acceptor 14
H-Bond Donor 6
Rotatable Bonds 6

Synonyms

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NSC709922
NSC-709922
NCI60_038701

2D Structure

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2D Structure of 1,6,11-Trihydroxy-8-[4-hydroxy-5-[5-hydroxy-4-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3-methyl-5,6-dihydrobenzo[a]anthracene-7,12-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9505 95.05%
Caco-2 - 0.8624 86.24%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.7705 77.05%
OATP2B1 inhibitior - 0.7183 71.83%
OATP1B1 inhibitior + 0.8877 88.77%
OATP1B3 inhibitior + 0.8094 80.94%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8571 85.71%
BSEP inhibitior + 0.7527 75.27%
P-glycoprotein inhibitior + 0.6689 66.89%
P-glycoprotein substrate + 0.6033 60.33%
CYP3A4 substrate + 0.6865 68.65%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8518 85.18%
CYP3A4 inhibition - 0.9068 90.68%
CYP2C9 inhibition - 0.7918 79.18%
CYP2C19 inhibition - 0.7916 79.16%
CYP2D6 inhibition - 0.8558 85.58%
CYP1A2 inhibition + 0.5616 56.16%
CYP2C8 inhibition + 0.5922 59.22%
CYP inhibitory promiscuity - 0.8930 89.30%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5748 57.48%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.9150 91.50%
Skin irritation - 0.6955 69.55%
Skin corrosion - 0.9361 93.61%
Ames mutagenesis + 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4327 43.27%
Micronuclear - 0.5900 59.00%
Hepatotoxicity + 0.5875 58.75%
skin sensitisation - 0.8277 82.77%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.6430 64.30%
Acute Oral Toxicity (c) I 0.3282 32.82%
Estrogen receptor binding + 0.8379 83.79%
Androgen receptor binding + 0.7061 70.61%
Thyroid receptor binding - 0.5354 53.54%
Glucocorticoid receptor binding + 0.6976 69.76%
Aromatase binding + 0.6669 66.69%
PPAR gamma + 0.7174 71.74%
Honey bee toxicity - 0.7274 72.74%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9893 98.93%

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 99.22% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.64% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.62% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.53% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.98% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.29% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 91.43% 94.73%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.08% 99.23%
CHEMBL4208 P20618 Proteasome component C5 91.01% 90.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.93% 94.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.84% 90.71%
CHEMBL2581 P07339 Cathepsin D 90.67% 98.95%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.52% 96.95%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 87.86% 96.38%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.28% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.20% 86.33%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.26% 92.94%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.37% 91.03%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 82.28% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.27% 94.45%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 81.20% 83.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.05% 93.03%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 81.03% 99.15%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.78% 96.21%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.45% 97.33%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 80.30% 93.40%

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 399246
LOTUS LTS0080934
wikiData Q105247993