5'-(carboxymethyl)-1,4a,5',6-tetramethylspiro[3,4,8,8a-tetrahydro-2H-naphthalene-5,2'-oxolane]-1-carboxylic acid

Details

• Internal ID: c884a54d-a7c5-4412-ba41-58058633510b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 5'-(carboxymethyl)-1,4a,5',6-tetramethylspiro[3,4,8,8a-tetrahydro-2H-naphthalene-5,2'-oxolane]-1-carboxylic acid
• SMILES (Canonical): CC1=CCC2C(CCCC2(C13CCC(O3)(C)CC(=O)O)C)(C)C(=O)O
• SMILES (Isomeric): CC1=CCC2C(CCCC2(C13CCC(O3)(C)CC(=O)O)C)(C)C(=O)O
• InChI: InChI=1S/C20H30O5/c1-13-6-7-14-18(3,16(23)24)8-5-9-19(14,4)20(13)11-10-17(2,25-20)12-15(21)22/h6,14H,5,7-12H2,1-4H3,(H,21,22)(H,23,24)
• InChI Key: KPFMUHQQIIEYKL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₅
• Molecular Weight: 350.40 g/mol
• Exact Mass: 350.20932405 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 2.60

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

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	91.47%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.60%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	87.08%	90.17%
CHEMBL2581	P07339	Cathepsin D	84.12%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.44%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.78%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	80.14%	94.73%

Plants that contains it

• Grindelia hirsutula

Cross-Links

• PubChem: 162994621
• LOTUS: LTS0211172
• wikiData: Q105144154