PlantaeDB Logo
Login Sign-up

4-[(2S,3R,4R,6R)-6-[(2R,3R,4S,6S)-4-amino-6-[(2R,3R,4S,6S)-4-amino-6-[[(1S,10S,12R,21S,22R,23S,24R)-23-(dimethylamino)-10-[(2R,4R,5S,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-8,12,15,22-tetrahydroxy-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2(19),3,5(18),7,9(14),15-hexaen-24-yl]oxy]-2,4-dimethyloxan-3-yl]oxy-2,4-dimethyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-oxobutanoic acid

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 926db3f5-8800-4ffb-a559-0912813529c2
Taxonomy Phenylpropanoids and polyketides > Anthracyclines
IUPAC Name 4-[(2S,3R,4R,6R)-6-[(2R,3R,4S,6S)-4-amino-6-[(2R,3R,4S,6S)-4-amino-6-[[(1S,10S,12R,21S,22R,23S,24R)-23-(dimethylamino)-10-[(2R,4R,5S,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-8,12,15,22-tetrahydroxy-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2(19),3,5(18),7,9(14),15-hexaen-24-yl]oxy]-2,4-dimethyloxan-3-yl]oxy-2,4-dimethyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-oxobutanoic acid
SMILES (Canonical) CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C=CC6=C5OC7C(C(C(C6(O7)C)OC8CC(C(C(O8)C)OC9CC(C(C(O9)C)OC1CC(C(C(O1)C)OC(=O)CCC(=O)O)OC)(C)N)(C)N)N(C)C)O)O)(C)O)N(C)C)O
SMILES (Isomeric) C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@H]2C[C@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C=CC6=C5O[C@@H]7[C@@H]([C@@H]([C@H]([C@]6(O7)C)O[C@H]8C[C@]([C@H]([C@H](O8)C)O[C@H]9C[C@]([C@H]([C@H](O9)C)O[C@@H]1C[C@H]([C@@H]([C@@H](O1)C)OC(=O)CCC(=O)O)OC)(C)N)(C)N)N(C)C)O)O)(C)O)N(C)C)O
InChI InChI=1S/C60H86N4O22/c1-24-45(68)31(63(9)10)18-36(76-24)80-33-21-57(5,74)20-29-40(33)48(71)42-43(47(29)70)49(72)41-28(46(42)69)14-15-30-52(41)85-56-50(73)44(64(11)12)55(60(30,8)86-56)84-39-23-59(7,62)54(27(4)79-39)83-38-22-58(6,61)53(26(3)78-38)82-37-19-32(75-13)51(25(2)77-37)81-35(67)17-16-34(65)66/h14-15,24-27,31-33,36-39,44-45,50-51,53-56,68,70-71,73-74H,16-23,61-62H2,1-13H3,(H,65,66)/t24-,25+,26-,27-,31-,32-,33+,36+,37-,38+,39+,44+,45-,50-,51-,53+,54+,55-,56+,57-,58+,59+,60+/m1/s1
InChI Key XMRHMVSZMLOUMS-WCRFGKPLSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C60H86N4O22
Molecular Weight 1215.30 g/mol
Exact Mass 1214.57337038 g/mol
Topological Polar Surface Area (TPSA) 359.00 Ų
XlogP -0.80

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 4-[(2S,3R,4R,6R)-6-[(2R,3R,4S,6S)-4-amino-6-[(2R,3R,4S,6S)-4-amino-6-[[(1S,10S,12R,21S,22R,23S,24R)-23-(dimethylamino)-10-[(2R,4R,5S,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-8,12,15,22-tetrahydroxy-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2(19),3,5(18),7,9(14),15-hexaen-24-yl]oxy]-2,4-dimethyloxan-3-yl]oxy-2,4-dimethyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-oxobutanoic acid

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
No predicted properties yet!

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 99.73% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.25% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.81% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.54% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.87% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.28% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 95.20% 90.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.14% 89.00%
CHEMBL1951 P21397 Monoamine oxidase A 93.99% 91.49%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 91.65% 95.17%
CHEMBL4208 P20618 Proteasome component C5 88.93% 90.00%
CHEMBL340 P08684 Cytochrome P450 3A4 88.76% 91.19%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.52% 92.94%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.72% 96.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.46% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.35% 95.89%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 87.34% 96.37%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.25% 99.23%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 86.51% 80.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.72% 99.17%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.58% 99.15%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 84.65% 97.33%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 84.16% 96.38%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.78% 93.00%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 83.77% 85.11%
CHEMBL3922 P50579 Methionine aminopeptidase 2 83.66% 97.28%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 83.38% 96.21%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 81.95% 95.64%
CHEMBL4040 P28482 MAP kinase ERK2 81.91% 83.82%
CHEMBL3474 P14555 Phospholipase A2 group IIA 81.41% 94.05%

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 139588917
LOTUS LTS0167928
wikiData Q105331374