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(7R,9S,10S)-7-[(2S,4R,5R,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-4,9,10,11-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 00eaf28b-d4dc-4424-92f2-a9411095c839
Taxonomy Phenylpropanoids and polyketides > Anthracyclines
IUPAC Name (7R,9S,10S)-7-[(2S,4R,5R,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-4,9,10,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
SMILES (Canonical) CCC1(CC(C2=CC3=C(C(=C2C1O)O)C(=O)C4=C(C3=O)C(=CC=C4)O)OC5CC(C(C(O5)C)O)N(C)C)O
SMILES (Isomeric) CC[C@@]1(C[C@H](C2=CC3=C(C(=C2[C@@H]1O)O)C(=O)C4=C(C3=O)C(=CC=C4)O)O[C@@H]5C[C@H]([C@H]([C@H](O5)C)O)N(C)C)O
InChI InChI=1S/C28H33NO9/c1-5-28(36)11-18(38-19-10-16(29(3)4)23(31)12(2)37-19)14-9-15-21(26(34)22(14)27(28)35)24(32)13-7-6-8-17(30)20(13)25(15)33/h6-9,12,16,18-19,23,27,30-31,34-36H,5,10-11H2,1-4H3/t12-,16-,18-,19-,23+,27+,28+/m1/s1
InChI Key ORPXAKRJDMYLPY-DTJPNRTKSA-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 (7R,9S,10S)-7-[(2S,4R,5R,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-4,9,10,11-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 + 0.8180 81.80%
Caco-2 - 0.8303 83.03%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Lysosomes 0.3354 33.54%
OATP2B1 inhibitior - 0.7236 72.36%
OATP1B1 inhibitior + 0.9119 91.19%
OATP1B3 inhibitior + 0.9468 94.68%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.8352 83.52%
P-glycoprotein inhibitior - 0.4399 43.99%
P-glycoprotein substrate + 0.7874 78.74%
CYP3A4 substrate + 0.7006 70.06%
CYP2C9 substrate - 0.8370 83.70%
CYP2D6 substrate - 0.7744 77.44%
CYP3A4 inhibition - 0.8490 84.90%
CYP2C9 inhibition - 0.8445 84.45%
CYP2C19 inhibition - 0.8529 85.29%
CYP2D6 inhibition - 0.8721 87.21%
CYP1A2 inhibition - 0.5067 50.67%
CYP2C8 inhibition - 0.7240 72.40%
CYP inhibitory promiscuity - 0.9333 93.33%
UGT catelyzed - 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6219 62.19%
Eye corrosion - 0.9884 98.84%
Eye irritation - 0.9178 91.78%
Skin irritation - 0.8024 80.24%
Skin corrosion - 0.9353 93.53%
Ames mutagenesis + 0.8500 85.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6235 62.35%
Micronuclear + 0.6900 69.00%
Hepatotoxicity + 0.7000 70.00%
skin sensitisation - 0.8850 88.50%
Respiratory toxicity + 0.9111 91.11%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.8775 87.75%
Acute Oral Toxicity (c) III 0.5022 50.22%
Estrogen receptor binding + 0.8516 85.16%
Androgen receptor binding + 0.6973 69.73%
Thyroid receptor binding + 0.6199 61.99%
Glucocorticoid receptor binding + 0.7902 79.02%
Aromatase binding + 0.7308 73.08%
PPAR gamma + 0.8135 81.35%
Honey bee toxicity - 0.7931 79.31%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9147 91.47%

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 99.39% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.55% 89.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.46% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.83% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 96.93% 95.93%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.91% 95.56%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 95.51% 96.38%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.58% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.12% 86.33%
CHEMBL1951 P21397 Monoamine oxidase A 92.09% 91.49%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 90.61% 96.21%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.14% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.71% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.97% 94.00%
CHEMBL3401 O75469 Pregnane X receptor 88.58% 94.73%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 87.68% 96.37%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 86.38% 85.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.98% 100.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.00% 93.03%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 83.73% 99.15%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 83.43% 96.67%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.40% 97.33%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.09% 92.94%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.83% 92.62%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.62% 97.50%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 80.61% 83.00%

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 163053717
LOTUS LTS0273964
wikiData Q105198360