PlantaeDB Logo
Login Sign-up

methyl (2R)-2-ethyl-2,5,7,12-tetrahydroxy-4-[5-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6,11-dioxo-3,4,5a,11a-tetrahydro-1H-tetracene-1-carboxylate

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

Top
Internal ID 684a8f35-e5c8-4c49-b12f-d4cc0cc1dcf1
Taxonomy Phenylpropanoids and polyketides > Anthracyclines
IUPAC Name methyl (2R)-2-ethyl-2,5,7,12-tetrahydroxy-4-[5-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6,11-dioxo-3,4,5a,11a-tetrahydro-1H-tetracene-1-carboxylate
SMILES (Canonical) CCC1(CC(C2=C(C3C(C(=C2C1C(=O)OC)O)C(=O)C4=C(C3=O)C(=CC=C4)O)O)OC5CCC(C(O5)C)OC6CC(C(C(O6)C)OC7CCC(C(O7)C)O)O)O
SMILES (Isomeric) CC[C@]1(CC(C2=C(C3C(C(=C2C1C(=O)OC)O)C(=O)C4=C(C3=O)C(=CC=C4)O)O)OC5CCC(C(O5)C)OC6CC(C(C(O6)C)OC7CCC(C(O7)C)O)O)O
InChI InChI=1S/C40H52O16/c1-6-40(49)15-24(29-30(33(40)39(48)50-5)37(47)31-32(36(29)46)35(45)28-19(34(31)44)8-7-9-21(28)42)55-25-13-11-23(17(3)52-25)54-27-14-22(43)38(18(4)53-27)56-26-12-10-20(41)16(2)51-26/h7-9,16-18,20,22-27,31-33,38,41-43,46-47,49H,6,10-15H2,1-5H3/t16?,17?,18?,20?,22?,23?,24?,25?,26?,27?,31?,32?,33?,38?,40-/m1/s1
InChI Key ZAXGKWCSZNCLKC-JQPCJAODSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C40H52O16
Molecular Weight 788.80 g/mol
Exact Mass 788.32553557 g/mol
Topological Polar Surface Area (TPSA) 237.00 Ų
XlogP 1.90
Atomic LogP (AlogP) 3.04
H-Bond Acceptor 16
H-Bond Donor 6
Rotatable Bonds 8

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of methyl (2R)-2-ethyl-2,5,7,12-tetrahydroxy-4-[5-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6,11-dioxo-3,4,5a,11a-tetrahydro-1H-tetracene-1-carboxylate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9787 97.87%
Caco-2 - 0.8717 87.17%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7419 74.19%
OATP2B1 inhibitior - 0.8631 86.31%
OATP1B1 inhibitior + 0.8591 85.91%
OATP1B3 inhibitior - 0.2391 23.91%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.8253 82.53%
P-glycoprotein inhibitior + 0.7328 73.28%
P-glycoprotein substrate + 0.7941 79.41%
CYP3A4 substrate + 0.7320 73.20%
CYP2C9 substrate - 0.8100 81.00%
CYP2D6 substrate - 0.8802 88.02%
CYP3A4 inhibition - 0.8475 84.75%
CYP2C9 inhibition - 0.8202 82.02%
CYP2C19 inhibition - 0.8010 80.10%
CYP2D6 inhibition - 0.8892 88.92%
CYP1A2 inhibition - 0.7157 71.57%
CYP2C8 inhibition + 0.6842 68.42%
CYP inhibitory promiscuity - 0.8279 82.79%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5705 57.05%
Eye corrosion - 0.9905 99.05%
Eye irritation - 0.9115 91.15%
Skin irritation - 0.6401 64.01%
Skin corrosion - 0.9301 93.01%
Ames mutagenesis + 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4051 40.51%
Micronuclear - 0.6341 63.41%
Hepatotoxicity + 0.5545 55.45%
skin sensitisation - 0.8397 83.97%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity + 0.7005 70.05%
Acute Oral Toxicity (c) II 0.3961 39.61%
Estrogen receptor binding + 0.8621 86.21%
Androgen receptor binding + 0.7844 78.44%
Thyroid receptor binding - 0.5221 52.21%
Glucocorticoid receptor binding + 0.7813 78.13%
Aromatase binding + 0.6926 69.26%
PPAR gamma + 0.7922 79.22%
Honey bee toxicity - 0.7382 73.82%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9723 97.23%

Targets

Top

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 99.18% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.68% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.24% 97.09%
CHEMBL2581 P07339 Cathepsin D 94.12% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.56% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.49% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.28% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.85% 89.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.70% 92.62%
CHEMBL3401 O75469 Pregnane X receptor 89.19% 94.73%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 88.33% 91.24%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.12% 96.95%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 88.08% 93.03%
CHEMBL3922 P50579 Methionine aminopeptidase 2 87.37% 97.28%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 86.84% 96.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.27% 96.09%
CHEMBL4530 P00488 Coagulation factor XIII 85.58% 96.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.07% 94.00%
CHEMBL4208 P20618 Proteasome component C5 83.75% 90.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.75% 97.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.73% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.12% 100.00%
CHEMBL4072 P07858 Cathepsin B 81.44% 93.67%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.15% 99.17%

Plants that contains it

Top
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

Top
PubChem 163116085
LOTUS LTS0118192
wikiData Q105370296