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(7R,9S,10R)-7,10-bis[[(2S,4R,5R,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy]-9-ethyl-1,4,9,11-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 96bc9d04-2dd1-4617-97b4-52728e77ae34
Taxonomy Phenylpropanoids and polyketides > Anthracyclines
IUPAC Name (7R,9S,10R)-7,10-bis[[(2S,4R,5R,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy]-9-ethyl-1,4,9,11-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(C=CC(=C5C3=O)O)O)OC6CC(C(C(O6)C)O)N(C)C)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(C=CC(=C5C3=O)O)O)O[C@H]6C[C@H]([C@H]([C@H](O6)C)O)N(C)C)O
InChI InChI=1S/C36H48N2O12/c1-8-36(46)14-23(49-24-12-19(37(4)5)30(41)15(2)47-24)17-11-18-26(34(45)29-22(40)10-9-21(39)28(29)32(18)43)33(44)27(17)35(36)50-25-13-20(38(6)7)31(42)16(3)48-25/h9-11,15-16,19-20,23-25,30-31,35,39-42,44,46H,8,12-14H2,1-7H3/t15-,16-,19-,20-,23-,24+,25+,30+,31+,35-,36+/m1/s1
InChI Key JBKZSVYMGSDYJL-QFFJTSEKSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C36H48N2O12
Molecular Weight 700.80 g/mol
Exact Mass 700.32072497 g/mol
Topological Polar Surface Area (TPSA) 199.00 Ų
XlogP 2.60
Atomic LogP (AlogP) 2.09
H-Bond Acceptor 14
H-Bond Donor 6
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (7R,9S,10R)-7,10-bis[[(2S,4R,5R,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy]-9-ethyl-1,4,9,11-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 + 0.9116 91.16%
Caco-2 - 0.8633 86.33%
Blood Brain Barrier - 0.9250 92.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.4393 43.93%
OATP2B1 inhibitior - 0.8537 85.37%
OATP1B1 inhibitior + 0.9198 91.98%
OATP1B3 inhibitior + 0.9391 93.91%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.7906 79.06%
P-glycoprotein inhibitior + 0.6999 69.99%
P-glycoprotein substrate + 0.7347 73.47%
CYP3A4 substrate + 0.6761 67.61%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7579 75.79%
CYP3A4 inhibition - 0.8973 89.73%
CYP2C9 inhibition - 0.8692 86.92%
CYP2C19 inhibition - 0.8637 86.37%
CYP2D6 inhibition - 0.8674 86.74%
CYP1A2 inhibition - 0.6440 64.40%
CYP2C8 inhibition - 0.7420 74.20%
CYP inhibitory promiscuity - 0.9180 91.80%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5879 58.79%
Eye corrosion - 0.9890 98.90%
Eye irritation - 0.9115 91.15%
Skin irritation - 0.8107 81.07%
Skin corrosion - 0.9397 93.97%
Ames mutagenesis + 0.9136 91.36%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear + 0.6900 69.00%
Hepatotoxicity + 0.6625 66.25%
skin sensitisation - 0.8910 89.10%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.8675 86.75%
Acute Oral Toxicity (c) III 0.4178 41.78%
Estrogen receptor binding + 0.8410 84.10%
Androgen receptor binding + 0.7514 75.14%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7394 73.94%
Aromatase binding + 0.7405 74.05%
PPAR gamma + 0.7786 77.86%
Honey bee toxicity - 0.7693 76.93%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9102 91.02%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.20% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.47% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.25% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.84% 96.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 95.06% 96.38%
CHEMBL226 P30542 Adenosine A1 receptor 93.06% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.45% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.45% 95.56%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 91.88% 96.21%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.26% 86.33%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 89.39% 85.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.20% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.69% 94.00%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 87.78% 96.37%
CHEMBL4208 P20618 Proteasome component C5 87.66% 90.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.64% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.81% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.08% 92.94%
CHEMBL3401 O75469 Pregnane X receptor 83.89% 94.73%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 82.86% 99.15%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.98% 99.23%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 80.52% 96.67%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 139589234
LOTUS LTS0086687
wikiData Q104402096