PlantaeDB Logo
Login Sign-up

Methyl 2-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)-2-[2-(2,3-dimethyloxiran-2-yl)-11-hydroxy-10-[5-(5-hydroxy-4-methoxy-6-methyloxan-3-yl)oxy-4,6-dimethyl-4-(methylamino)oxan-2-yl]-4,7,12-trioxonaphtho[2,3-h]chromen-5-yl]-2-hydroxyacetate

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 f3c04c20-815c-4b15-b8a3-8f5202b25dab
Taxonomy Benzenoids > Anthracenes > Anthraquinones
IUPAC Name methyl 2-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)-2-[2-(2,3-dimethyloxiran-2-yl)-11-hydroxy-10-[5-(5-hydroxy-4-methoxy-6-methyloxan-3-yl)oxy-4,6-dimethyl-4-(methylamino)oxan-2-yl]-4,7,12-trioxonaphtho[2,3-h]chromen-5-yl]-2-hydroxyacetate
SMILES (Canonical) CC1C(C(C(CO1)OC2C(OC(CC2(C)NC)C3=C(C4=C(C=C3)C(=O)C5=CC(=C6C(=O)C=C(OC6=C5C4=O)C7(C(O7)C)C)C(C8C(C(C(C(O8)C)O)OC)O)(C(=O)OC)O)O)C)OC)O
SMILES (Isomeric) CC1C(C(C(CO1)OC2C(OC(CC2(C)NC)C3=C(C4=C(C=C3)C(=O)C5=CC(=C6C(=O)C=C(OC6=C5C4=O)C7(C(O7)C)C)C(C8C(C(C(C(O8)C)O)OC)O)(C(=O)OC)O)O)C)OC)O
InChI InChI=1S/C46H57NO18/c1-17-32(49)38(57-8)27(16-60-17)63-41-19(3)61-26(15-44(41,5)47-7)21-11-12-22-29(35(21)52)36(53)30-23(34(22)51)13-24(31-25(48)14-28(64-39(30)31)45(6)20(4)65-45)46(56,43(55)59-10)42-37(54)40(58-9)33(50)18(2)62-42/h11-14,17-20,26-27,32-33,37-38,40-42,47,49-50,52,54,56H,15-16H2,1-10H3
InChI Key PDEWBVUBUCMSFD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C46H57NO18
Molecular Weight 911.90 g/mol
Exact Mass 911.35756397 g/mol
Topological Polar Surface Area (TPSA) 268.00 Ų
XlogP 0.60
Atomic LogP (AlogP) 1.17
H-Bond Acceptor 19
H-Bond Donor 6
Rotatable Bonds 10

Synonyms

Top
Octonic acid, 3,7-anhydro-8-deoxy-2-C-(2-(2,3-dimethyloxiranyl)-7,12-dihydro-11-hydroxy-4,7,12-trioxo-10-(2,3,6-trideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-D-ribo-hexopyranosyl)-3-C-methyl-3-(methylamino)-alpha-L-lyxo-hexopyranosyl)-4H-anthra(1,2-b)pyran-5-yl)-5-O-methyl-, methyl ester
methyl 2-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)-2-[2-(2,3-dimethyloxiran-2-yl)-11-hydroxy-10-[5-(5-hydroxy-4-methoxy-6-methyloxan-3-yl)oxy-4,6-dimethyl-4-(methylamino)oxan-2-yl]-4,7,12-trioxonaphtho[2,3-h]chromen-5-yl]-2-hydroxyacetate
AKOS040746547

2D Structure

Top
2D Structure of Methyl 2-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)-2-[2-(2,3-dimethyloxiran-2-yl)-11-hydroxy-10-[5-(5-hydroxy-4-methoxy-6-methyloxan-3-yl)oxy-4,6-dimethyl-4-(methylamino)oxan-2-yl]-4,7,12-trioxonaphtho[2,3-h]chromen-5-yl]-2-hydroxyacetate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6840 68.40%
Caco-2 - 0.8622 86.22%
Blood Brain Barrier - 0.9250 92.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Nucleus 0.5557 55.57%
OATP2B1 inhibitior - 0.7101 71.01%
OATP1B1 inhibitior + 0.8145 81.45%
OATP1B3 inhibitior + 0.9153 91.53%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9181 91.81%
P-glycoprotein inhibitior + 0.7383 73.83%
P-glycoprotein substrate + 0.8315 83.15%
CYP3A4 substrate + 0.7479 74.79%
CYP2C9 substrate + 0.6108 61.08%
CYP2D6 substrate - 0.8234 82.34%
CYP3A4 inhibition + 0.5791 57.91%
CYP2C9 inhibition - 0.7839 78.39%
CYP2C19 inhibition - 0.8629 86.29%
CYP2D6 inhibition - 0.8481 84.81%
CYP1A2 inhibition - 0.7813 78.13%
CYP2C8 inhibition + 0.7858 78.58%
CYP inhibitory promiscuity - 0.6956 69.56%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.5675 56.75%
Eye corrosion - 0.9886 98.86%
Eye irritation - 0.9038 90.38%
Skin irritation - 0.8037 80.37%
Skin corrosion - 0.9322 93.22%
Ames mutagenesis + 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6500 65.00%
Micronuclear + 0.7100 71.00%
Hepatotoxicity - 0.5250 52.50%
skin sensitisation - 0.8677 86.77%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.6630 66.30%
Acute Oral Toxicity (c) III 0.4938 49.38%
Estrogen receptor binding + 0.8069 80.69%
Androgen receptor binding + 0.7541 75.41%
Thyroid receptor binding + 0.6140 61.40%
Glucocorticoid receptor binding + 0.7846 78.46%
Aromatase binding + 0.6701 67.01%
PPAR gamma + 0.7954 79.54%
Honey bee toxicity - 0.6556 65.56%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.8458 84.58%

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 99.79% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.58% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.14% 89.00%
CHEMBL240 Q12809 HERG 95.16% 89.76%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.67% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.02% 94.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.95% 94.45%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.63% 96.77%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.49% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.19% 95.56%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 90.62% 97.33%
CHEMBL340 P08684 Cytochrome P450 3A4 89.99% 91.19%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 89.92% 92.88%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.79% 97.14%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.68% 91.07%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.49% 99.23%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 87.56% 91.03%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.11% 91.24%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 86.21% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.89% 100.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 85.83% 97.28%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.46% 93.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.72% 90.71%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.05% 96.21%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.79% 96.90%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 83.48% 96.00%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 83.15% 96.67%
CHEMBL3401 O75469 Pregnane X receptor 83.07% 94.73%
CHEMBL1951 P21397 Monoamine oxidase A 81.12% 91.49%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 80.87% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 80.41% 92.50%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 80.19% 85.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.11% 85.14%

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 195568
LOTUS LTS0141253
wikiData Q105206428