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[(1R,4Z,8E,10Z,12S,15R,17S)-5,12-dimethyl-3-oxo-17-[(4R)-2-oxo-1,3-thiazolidin-4-yl]-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl] N-(2-chloroethyl)carbamate

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 351dabd6-62a2-44d4-a1d2-dd2a9f14d6f5
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name [(1R,4Z,8E,10Z,12S,15R,17S)-5,12-dimethyl-3-oxo-17-[(4R)-2-oxo-1,3-thiazolidin-4-yl]-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl] N-(2-chloroethyl)carbamate
SMILES (Canonical) CC1CCC2CC(CC(O2)(C3CSC(=O)N3)OC(=O)NCCCl)OC(=O)C=C(CCC=CC=C1)C
SMILES (Isomeric) C[C@H]/1CC[C@@H]2C[C@H](C[C@@](O2)([C@@H]3CSC(=O)N3)OC(=O)NCCCl)OC(=O)/C=C(\CC/C=C/C=C1)/C
InChI InChI=1S/C25H35ClN2O6S/c1-17-7-5-3-4-6-8-18(2)13-22(29)32-20-14-19(10-9-17)33-25(15-20,21-16-35-24(31)28-21)34-23(30)27-12-11-26/h3-5,7,13,17,19-21H,6,8-12,14-16H2,1-2H3,(H,27,30)(H,28,31)/b4-3+,7-5-,18-13-/t17-,19-,20-,21+,25+/m1/s1
InChI Key CHHHDCFJTWVFPK-ODVPECJOSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C25H35ClN2O6S
Molecular Weight 527.10 g/mol
Exact Mass 526.1904357 g/mol
Topological Polar Surface Area (TPSA) 128.00 Ų
XlogP 4.70

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,4Z,8E,10Z,12S,15R,17S)-5,12-dimethyl-3-oxo-17-[(4R)-2-oxo-1,3-thiazolidin-4-yl]-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl] N-(2-chloroethyl)carbamate

3D Structure

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ADMET Properties (via admetSAR 2)

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

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 98.73% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.47% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.27% 96.09%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 92.85% 89.34%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.77% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.45% 94.45%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 90.06% 94.23%
CHEMBL4208 P20618 Proteasome component C5 88.94% 90.00%
CHEMBL3401 O75469 Pregnane X receptor 88.61% 94.73%
CHEMBL2581 P07339 Cathepsin D 87.53% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.21% 85.14%
CHEMBL230 P35354 Cyclooxygenase-2 86.64% 89.63%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.99% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.67% 94.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.21% 99.23%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.02% 96.77%
CHEMBL3437 Q16853 Amine oxidase, copper containing 83.96% 94.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.32% 90.08%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.48% 94.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.75% 95.50%
CHEMBL1914 P06276 Butyrylcholinesterase 81.41% 95.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.33% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.89% 96.90%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.81% 98.75%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.43% 91.07%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 24853747
LOTUS LTS0080717
wikiData Q104921160