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(7S,9R,10S)-10-[(2R,4S,5S,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-4,7,9,11-tetrahydroxy-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 8f78c59b-9d55-4769-9c20-359997022d8b
Taxonomy Benzenoids > Naphthacenes > Tetracenequinones
IUPAC Name (7S,9R,10S)-10-[(2R,4S,5S,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-4,7,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
SMILES (Canonical) CCC1(CC(C2=CC3=C(C(=C2C1OC4CC(C(C(O4)C)O)N(C)C)O)C(=O)C5=C(C3=O)C(=CC=C5)O)O)O
SMILES (Isomeric) CC[C@]1(C[C@@H](C2=CC3=C(C(=C2[C@@H]1O[C@@H]4C[C@@H]([C@@H]([C@@H](O4)C)O)N(C)C)O)C(=O)C5=C(C3=O)C(=CC=C5)O)O)O
InChI InChI=1S/C28H33NO9/c1-5-28(36)11-18(31)14-9-15-21(24(33)13-7-6-8-17(30)20(13)25(15)34)26(35)22(14)27(28)38-19-10-16(29(3)4)23(32)12(2)37-19/h6-9,12,16,18-19,23,27,30-32,35-36H,5,10-11H2,1-4H3/t12-,16-,18-,19+,23+,27-,28+/m0/s1
InChI Key LFZKMEYZIOVNFB-OYKPJIIRSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H33NO9
Molecular Weight 527.60 g/mol
Exact Mass 527.21553163 g/mol
Topological Polar Surface Area (TPSA) 157.00 Ų
XlogP 2.40
Atomic LogP (AlogP) 1.94
H-Bond Acceptor 10
H-Bond Donor 5
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (7S,9R,10S)-10-[(2R,4S,5S,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-4,7,9,11-tetrahydroxy-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 + 0.7935 79.35%
Caco-2 - 0.8169 81.69%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Lysosomes 0.4073 40.73%
OATP2B1 inhibitior - 0.7206 72.06%
OATP1B1 inhibitior + 0.9094 90.94%
OATP1B3 inhibitior + 0.9534 95.34%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.8183 81.83%
P-glycoprotein inhibitior - 0.4581 45.81%
P-glycoprotein substrate + 0.7630 76.30%
CYP3A4 substrate + 0.7025 70.25%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7579 75.79%
CYP3A4 inhibition - 0.7863 78.63%
CYP2C9 inhibition - 0.7954 79.54%
CYP2C19 inhibition - 0.8415 84.15%
CYP2D6 inhibition - 0.8165 81.65%
CYP1A2 inhibition + 0.5746 57.46%
CYP2C8 inhibition - 0.6893 68.93%
CYP inhibitory promiscuity - 0.8063 80.63%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5848 58.48%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9125 91.25%
Skin irritation - 0.8028 80.28%
Skin corrosion - 0.9342 93.42%
Ames mutagenesis + 0.8900 89.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5308 53.08%
Micronuclear + 0.6500 65.00%
Hepatotoxicity + 0.6750 67.50%
skin sensitisation - 0.8968 89.68%
Respiratory toxicity + 0.9111 91.11%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.8474 84.74%
Acute Oral Toxicity (c) III 0.4991 49.91%
Estrogen receptor binding + 0.8279 82.79%
Androgen receptor binding + 0.6988 69.88%
Thyroid receptor binding + 0.5521 55.21%
Glucocorticoid receptor binding + 0.7567 75.67%
Aromatase binding + 0.7180 71.80%
PPAR gamma + 0.7880 78.80%
Honey bee toxicity - 0.7803 78.03%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.8643 86.43%

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
CHEMBL2581 P07339 Cathepsin D 99.30% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.55% 91.11%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 98.14% 96.38%
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.10% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.11% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.30% 95.56%
CHEMBL226 P30542 Adenosine A1 receptor 95.19% 95.93%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.76% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.70% 97.09%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 89.78% 96.21%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.40% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.22% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.32% 94.00%
CHEMBL3401 O75469 Pregnane X receptor 87.48% 94.73%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.09% 93.03%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.40% 100.00%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 83.80% 85.11%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.48% 92.94%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 83.43% 96.67%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.59% 97.33%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.23% 97.50%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 80.84% 96.37%
CHEMBL4208 P20618 Proteasome component C5 80.67% 90.00%

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 162905318
LOTUS LTS0160590
wikiData Q105151240