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4-[4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6,7,9,11-tetrahydroxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-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 21abac96-e0df-4bef-a911-2633548db9b7
Taxonomy Benzenoids > Naphthacenes > Tetracenequinones
IUPAC Name 4-[4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6,7,9,11-tetrahydroxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione
SMILES (Canonical) CC1C(C(C(C(O1)OC2=CC=CC3=C2C(=O)C4=C(C5=C(CC(CC5O)(C)O)C(=C4C3=O)O)O)O)N(C)C)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2=CC=CC3=C2C(=O)C4=C(C5=C(CC(CC5O)(C)O)C(=C4C3=O)O)O)O)N(C)C)O
InChI InChI=1S/C27H31NO10/c1-10-20(30)19(28(3)4)25(35)26(37-10)38-14-7-5-6-11-16(14)24(34)18-17(21(11)31)22(32)12-8-27(2,36)9-13(29)15(12)23(18)33/h5-7,10,13,19-20,25-26,29-30,32-33,35-36H,8-9H2,1-4H3
InChI Key QHKOGJYMAOSTLN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H31NO10
Molecular Weight 529.50 g/mol
Exact Mass 529.19479619 g/mol
Topological Polar Surface Area (TPSA) 177.00 Ų
XlogP 1.40
Atomic LogP (AlogP) 0.38
H-Bond Acceptor 11
H-Bond Donor 6
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-[4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6,7,9,11-tetrahydroxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5868 58.68%
Caco-2 - 0.8068 80.68%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Lysosomes 0.3792 37.92%
OATP2B1 inhibitior - 0.7134 71.34%
OATP1B1 inhibitior + 0.9014 90.14%
OATP1B3 inhibitior + 0.9401 94.01%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.5601 56.01%
P-glycoprotein inhibitior - 0.4437 44.37%
P-glycoprotein substrate + 0.7155 71.55%
CYP3A4 substrate + 0.7071 70.71%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7579 75.79%
CYP3A4 inhibition - 0.8895 88.95%
CYP2C9 inhibition - 0.8816 88.16%
CYP2C19 inhibition - 0.8787 87.87%
CYP2D6 inhibition - 0.6129 61.29%
CYP1A2 inhibition + 0.8225 82.25%
CYP2C8 inhibition - 0.7459 74.59%
CYP inhibitory promiscuity - 0.8939 89.39%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5318 53.18%
Eye corrosion - 0.9883 98.83%
Eye irritation - 0.8978 89.78%
Skin irritation - 0.8087 80.87%
Skin corrosion - 0.9318 93.18%
Ames mutagenesis + 0.8600 86.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7212 72.12%
Micronuclear + 0.7000 70.00%
Hepatotoxicity - 0.7098 70.98%
skin sensitisation - 0.8870 88.70%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity + 0.7801 78.01%
Acute Oral Toxicity (c) III 0.6814 68.14%
Estrogen receptor binding + 0.6508 65.08%
Androgen receptor binding + 0.6350 63.50%
Thyroid receptor binding - 0.5276 52.76%
Glucocorticoid receptor binding + 0.6983 69.83%
Aromatase binding + 0.6387 63.87%
PPAR gamma + 0.6301 63.01%
Honey bee toxicity - 0.7277 72.77%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9074 90.74%

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 99.19% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.41% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.45% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.05% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.46% 96.09%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 94.44% 96.21%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.90% 86.33%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 93.85% 96.38%
CHEMBL1937 Q92769 Histone deacetylase 2 93.53% 94.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.80% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.75% 95.89%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.90% 96.77%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.84% 94.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.09% 100.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 86.71% 97.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.32% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.19% 97.14%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 83.95% 83.00%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 83.19% 96.67%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.99% 91.07%
CHEMBL1951 P21397 Monoamine oxidase A 82.25% 91.49%
CHEMBL226 P30542 Adenosine A1 receptor 81.81% 95.93%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.77% 92.88%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.65% 91.24%

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 11318526
LOTUS LTS0116270
wikiData Q104195822