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Carolacton

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 2c1ea8d6-a55c-4116-b284-e891a364ed03
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
IUPAC Name (E,3R,4R,6R)-8-[(2S,3S,7R,8E,10R,11R)-10,11-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-8-en-2-yl]-3-methoxy-4,6-dimethyl-5-oxonon-7-enoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C25H40O8/c1-14-8-7-9-15(2)24(33-25(31)23(30)19(26)11-10-14)17(4)12-16(3)22(29)18(5)20(32-6)13-21(27)28/h10-12,14-16,18-20,23-24,26,30H,7-9,13H2,1-6H3,(H,27,28)/b11-10+,17-12+/t14-,15+,16-,18-,19-,20-,23-,24+/m1/s1
InChI Key WCKOGWVWLFJJJX-ZCXGUVEESA-N
Popularity 27 references in papers

Physical and Chemical Properties

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Molecular Formula C25H40O8
Molecular Weight 468.60 g/mol
Exact Mass 468.27231823 g/mol
Topological Polar Surface Area (TPSA) 130.00 Ų
XlogP 3.40

Synonyms

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(E,3R,4R,6R)-8-((2S,3S,7R,8E,10R,11R)-10,11-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-8-en-2-yl)-3-methoxy-4,6-dimethyl-5-oxonon-7-enoic acid
(E,3R,4R,6R)-8-[(2S,3S,7R,8E,10R,11R)-10,11-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-8-en-2-yl]-3-methoxy-4,6-dimethyl-5-oxonon-7-enoic acid
RefChem:123790
476645-77-9
CHEMBL4571710
SCHEMBL29392218
CHEBI:188515
C3R

2D Structure

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2D Structure of Carolacton

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
CHEMBL4040 P28482 MAP kinase ERK2 99.71% 83.82%
CHEMBL2581 P07339 Cathepsin D 97.10% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.60% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.39% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.20% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.76% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.27% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.76% 94.45%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.15% 93.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.04% 97.25%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.82% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.75% 89.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.77% 95.50%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.35% 96.47%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.95% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.90% 91.07%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.73% 90.08%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.59% 89.50%
CHEMBL3401 O75469 Pregnane X receptor 80.18% 94.73%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.12% 93.00%

Plants that contains it

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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

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PubChem 56935649
LOTUS LTS0137224
wikiData Q76729252