PlantaeDB Logo
Login Sign-up

Himastatin

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 d810e6f1-9f1b-41ee-a1e1-f8e82c8a2eba
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (1S,4R,7S,12R,14R,17S,20R,23S,31R)-28-[(1S,4R,7S,12R,14R,17S,20R,23S,31R)-12,31-dihydroxy-20-[(1S)-1-hydroxyethyl]-17-(2-methylpropyl)-2,5,8,15,18,21-hexaoxo-4,7-di(propan-2-yl)-6-oxa-3,9,10,16,19,22,24-heptazapentacyclo[20.10.0.09,14.023,31.025,30]dotriaconta-25(30),26,28-trien-28-yl]-12,31-dihydroxy-20-[(1S)-1-hydroxyethyl]-17-(2-methylpropyl)-4,7-di(propan-2-yl)-6-oxa-3,9,10,16,19,22,24-heptazapentacyclo[20.10.0.09,14.023,31.025,30]dotriaconta-25(30),26,28-triene-2,5,8,15,18,21-hexone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C72H104N14O20/c1-29(2)19-45-57(91)81-53(35(13)87)63(97)83-49(61(95)79-51(31(5)6)67(101)105-55(33(9)10)65(99)85-47(59(93)75-45)23-39(89)27-73-85)25-71(103)41-21-37(15-17-43(41)77-69(71)83)38-16-18-44-42(22-38)72(104)26-50-62(96)80-52(32(7)8)68(102)106-56(34(11)12)66(100)86-48(24-40(90)28-74-86)60(94)76-46(20-30(3)4)58(92)82-54(36(14)88)64(98)84(50)70(72)78-44/h15-18,21-22,29-36,39-40,45-56,69-70,73-74,77-78,87-90,103-104H,19-20,23-28H2,1-14H3,(H,75,93)(H,76,94)(H,79,95)(H,80,96)(H,81,91)(H,82,92)/t35-,36-,39+,40+,45-,46-,47+,48+,49-,50-,51+,52+,53+,54+,55-,56-,69-,70-,71+,72+/m0/s1
InChI Key OZPNLJQULOIOGU-UPABGHPRSA-N
Popularity 11 references in papers

Physical and Chemical Properties

Top
Molecular Formula C72H104N14O20
Molecular Weight 1485.70 g/mol
Exact Mass 1484.75513176 g/mol
Topological Polar Surface Area (TPSA) 478.00 Ų
XlogP 3.40

Synonyms

Top
HY-N144684
CS-0433922

2D Structure

Top
2D Structure of Himastatin

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.22% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.16% 85.14%
CHEMBL2581 P07339 Cathepsin D 98.84% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.46% 94.45%
CHEMBL1937 Q92769 Histone deacetylase 2 95.17% 94.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.15% 97.09%
CHEMBL1949 P62937 Cyclophilin A 90.34% 98.57%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.53% 97.14%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.20% 95.89%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.89% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.48% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.16% 86.33%
CHEMBL3384 Q16512 Protein kinase N1 86.28% 80.71%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 85.94% 91.03%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 85.31% 80.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.80% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.74% 95.56%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.29% 93.03%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.94% 90.71%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 83.30% 92.88%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.83% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.31% 100.00%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 82.11% 92.50%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 80.58% 93.40%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 80.43% 83.10%

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 9855348
LOTUS LTS0128935
wikiData Q77569434