9,9-Dimethyl-3-methylidene-2-oxooctahydro-3a,7-ethanoindene-4-carboxylic acid

Details

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Internal ID 64b6da76-b449-44d0-b8df-27f24c320501
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones
IUPAC Name (1S,5R,6R,9R)-10,10-dimethyl-2-methylidene-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid
SMILES (Canonical) CC1(CC2CCC(C13C2CC(=O)C3=C)C(=O)O)C
SMILES (Isomeric) CC1(C[C@H]2CC[C@H]([C@@]13[C@@H]2CC(=O)C3=C)C(=O)O)C
InChI InChI=1S/C15H20O3/c1-8-12(16)6-11-9-4-5-10(13(17)18)15(8,11)14(2,3)7-9/h9-11H,1,4-7H2,2-3H3,(H,17,18)/t9-,10+,11-,15+/m1/s1
InChI Key NFDGWNUTVNONNC-RSQPEXBXSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C15H20O3
Molecular Weight 248.32 g/mol
Exact Mass 248.14124450 g/mol
Topological Polar Surface Area (TPSA) 54.40 Ų
XlogP 2.60

Synonyms

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9,9-Dimethyl-3-methylidene-2-oxooctahydro-3a,7-ethanoindene-4-carboxylic acid

2D Structure

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2D Structure of 9,9-Dimethyl-3-methylidene-2-oxooctahydro-3a,7-ethanoindene-4-carboxylic acid

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
CHEMBL221 P23219 Cyclooxygenase-1 90.53% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.64% 96.09%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 87.02% 93.04%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.94% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.70% 97.25%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.47% 93.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.15% 85.14%
CHEMBL2581 P07339 Cathepsin D 84.55% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.88% 100.00%
CHEMBL217 P14416 Dopamine D2 receptor 80.82% 95.62%

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 128477
LOTUS LTS0179266
wikiData Q105178391