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(7S,9S)-7-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,11-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 399f2fa4-3cf4-4440-948d-bbabb377f26f
Taxonomy Phenylpropanoids and polyketides > Anthracyclines
IUPAC Name (7S,9S)-7-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
SMILES (Canonical) CCC1(CC(C2=C(C1)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)O)OC5CC(C(C(O5)C)O)N(C)C)O
SMILES (Isomeric) CC[C@]1(C[C@@H](C2=C(C1)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)O)OC5CC(C(C(O5)C)O)N(C)C)O
InChI InChI=1S/C28H33NO9/c1-5-28(36)10-14-20(17(11-28)38-18-9-15(29(3)4)23(31)12(2)37-18)27(35)22-21(25(14)33)24(32)13-7-6-8-16(30)19(13)26(22)34/h6-8,12,15,17-18,23,30-31,33,35-36H,5,9-11H2,1-4H3/t12?,15?,17-,18?,23?,28-/m0/s1
InChI Key ZFSACOWIAKHXDS-ZVBDMJHNSA-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 3.60
Atomic LogP (AlogP) 2.15
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,9S)-7-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,11-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 + 0.8956 89.56%
Caco-2 - 0.7957 79.57%
Blood Brain Barrier - 0.9250 92.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.3561 35.61%
OATP2B1 inhibitior - 0.7290 72.90%
OATP1B1 inhibitior + 0.9168 91.68%
OATP1B3 inhibitior + 0.9480 94.80%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.8515 85.15%
P-glycoprotein inhibitior - 0.4777 47.77%
P-glycoprotein substrate + 0.8572 85.72%
CYP3A4 substrate + 0.6940 69.40%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7579 75.79%
CYP3A4 inhibition - 0.8309 83.09%
CYP2C9 inhibition - 0.8326 83.26%
CYP2C19 inhibition - 0.8518 85.18%
CYP2D6 inhibition - 0.8497 84.97%
CYP1A2 inhibition + 0.5329 53.29%
CYP2C8 inhibition - 0.8534 85.34%
CYP inhibitory promiscuity - 0.8559 85.59%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5984 59.84%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9030 90.30%
Skin irritation - 0.8066 80.66%
Skin corrosion - 0.9390 93.90%
Ames mutagenesis + 0.9400 94.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6059 60.59%
Micronuclear + 0.6500 65.00%
Hepatotoxicity + 0.5500 55.00%
skin sensitisation - 0.8991 89.91%
Respiratory toxicity + 0.9444 94.44%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.7203 72.03%
Acute Oral Toxicity (c) II 0.4884 48.84%
Estrogen receptor binding + 0.8252 82.52%
Androgen receptor binding + 0.7583 75.83%
Thyroid receptor binding + 0.5749 57.49%
Glucocorticoid receptor binding + 0.8081 80.81%
Aromatase binding + 0.7901 79.01%
PPAR gamma + 0.8217 82.17%
Honey bee toxicity - 0.7466 74.66%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9302 93.02%

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 98.96% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.43% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.77% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.71% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.50% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.80% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 93.32% 95.93%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.67% 99.23%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 92.31% 96.38%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.27% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.40% 94.00%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 88.32% 96.37%
CHEMBL3401 O75469 Pregnane X receptor 87.43% 94.73%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.39% 95.89%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.57% 96.77%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.48% 100.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 83.42% 96.21%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 82.88% 95.64%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 82.65% 96.67%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.16% 97.33%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 81.48% 85.11%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.29% 93.03%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.78% 97.25%
CHEMBL2996 Q05655 Protein kinase C delta 80.65% 97.79%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.21% 97.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.14% 93.56%

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 163116145
LOTUS LTS0049293
wikiData Q105374637