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Coronadiene

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 0179646c-52f7-449f-9319-b6f0c9449240
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acids
IUPAC Name (E)-3-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]prop-2-enoic acid
SMILES (Canonical) CC1(CCCC2(C1CCC(=C)C2C=CC(=O)O)C)C
SMILES (Isomeric) C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2/C=C/C(=O)O)(C)C
InChI InChI=1S/C17H26O2/c1-12-6-8-14-16(2,3)10-5-11-17(14,4)13(12)7-9-15(18)19/h7,9,13-14H,1,5-6,8,10-11H2,2-4H3,(H,18,19)/b9-7+/t13-,14-,17+/m0/s1
InChI Key GZRHZZSARAUGHK-VIJNKSRKSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C17H26O2
Molecular Weight 262.40 g/mol
Exact Mass 262.193280068 g/mol
Topological Polar Surface Area (TPSA) 37.30 Ų
XlogP 4.80

Synonyms

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1145689-64-0
(E)-3-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]prop-2-enoic acid
CHEMBL4582839
AKOS040736276
FS-7978
(E)-3-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylene-decalin-1-yl]prop-2-enoic acid

2D Structure

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2D Structure of Coronadiene

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 93.94% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.42% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.92% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 83.70% 91.19%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.48% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.10% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 81.63% 90.17%
CHEMBL5255 O00206 Toll-like receptor 4 80.76% 92.50%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.44% 96.38%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 80.01% 96.09%

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.
Zingiber ottensii

Cross-Links

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PubChem 11995069
LOTUS LTS0200022
wikiData Q105024547