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CID 139588004

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 3a21b7d9-6c34-4a51-a6e7-c52ed3a0e721
Taxonomy Phenylpropanoids and polyketides > Anthracyclines
IUPAC Name (7S,9R,10R)-7-[5-[5-[(3-amino-6-methyl-5-oxo-2H-pyran-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl]oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,10,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
SMILES (Canonical) CCC1(CC(C2=C(C1O)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)O)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)OC7C(=CC(=O)C(O7)C)N)O)N(C)C)O
SMILES (Isomeric) CC[C@]1(C[C@@H](C2=C([C@H]1O)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)O)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)OC7C(=CC(=O)C(O7)C)N)O)N(C)C)O
InChI InChI=1S/C40H50N2O15/c1-7-40(51)14-24(28-31(38(40)50)35(49)29-30(34(28)48)33(47)27-18(32(29)46)9-8-10-21(27)43)55-25-12-20(42(5)6)36(16(3)52-25)56-26-13-23(45)37(17(4)53-26)57-39-19(41)11-22(44)15(2)54-39/h8-11,15-17,20,23-26,36-39,43,45,48-51H,7,12-14,41H2,1-6H3/t15?,16?,17?,20?,23?,24-,25?,26?,36?,37?,38+,39?,40+/m0/s1
InChI Key LLJOPYYWDXVGJR-QLLCBLBSSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C40H50N2O15
Molecular Weight 798.80 g/mol
Exact Mass 798.32111889 g/mol
Topological Polar Surface Area (TPSA) 257.00 Ų
XlogP 1.80
Atomic LogP (AlogP) 1.70
H-Bond Acceptor 17
H-Bond Donor 7
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of CID 139588004

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7332 73.32%
Caco-2 - 0.8698 86.98%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Lysosomes 0.4576 45.76%
OATP2B1 inhibitior - 0.7154 71.54%
OATP1B1 inhibitior + 0.8591 85.91%
OATP1B3 inhibitior + 0.9452 94.52%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.7697 76.97%
P-glycoprotein inhibitior + 0.7383 73.83%
P-glycoprotein substrate + 0.8604 86.04%
CYP3A4 substrate + 0.7234 72.34%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8418 84.18%
CYP3A4 inhibition - 0.8545 85.45%
CYP2C9 inhibition - 0.8479 84.79%
CYP2C19 inhibition - 0.8428 84.28%
CYP2D6 inhibition - 0.8371 83.71%
CYP1A2 inhibition - 0.6778 67.78%
CYP2C8 inhibition - 0.5833 58.33%
CYP inhibitory promiscuity - 0.8786 87.86%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5329 53.29%
Eye corrosion - 0.9853 98.53%
Eye irritation - 0.9088 90.88%
Skin irritation - 0.7752 77.52%
Skin corrosion - 0.9216 92.16%
Ames mutagenesis + 0.8900 89.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4861 48.61%
Micronuclear + 0.7800 78.00%
Hepatotoxicity + 0.6283 62.83%
skin sensitisation - 0.8574 85.74%
Respiratory toxicity + 0.9667 96.67%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.8403 84.03%
Acute Oral Toxicity (c) III 0.5464 54.64%
Estrogen receptor binding + 0.8584 85.84%
Androgen receptor binding + 0.7595 75.95%
Thyroid receptor binding + 0.5444 54.44%
Glucocorticoid receptor binding + 0.8359 83.59%
Aromatase binding + 0.7877 78.77%
PPAR gamma + 0.8067 80.67%
Honey bee toxicity - 0.6669 66.69%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9543 95.43%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.17% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 98.78% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 98.73% 97.09%
CHEMBL2581 P07339 Cathepsin D 98.52% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.29% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.62% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.17% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.80% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.48% 99.23%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 92.22% 96.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.95% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 90.34% 90.17%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.94% 92.94%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.85% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.69% 94.00%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 86.89% 96.37%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 85.69% 83.00%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 85.54% 96.67%
CHEMBL3401 O75469 Pregnane X receptor 85.49% 94.73%
CHEMBL4208 P20618 Proteasome component C5 84.19% 90.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.67% 92.88%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.22% 82.69%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 82.13% 95.64%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 81.98% 85.11%
CHEMBL340 P08684 Cytochrome P450 3A4 81.85% 91.19%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 81.20% 99.15%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.04% 90.71%

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 139588004
LOTUS LTS0032792
wikiData Q105153536