2-(7-formyl-2',4,4,8a-tetramethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl)acetic acid

Details

• Internal ID: 04871eb1-8c29-413d-a615-4386f1da5b39
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 2-(7-formyl-2',4,4,8a-tetramethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl)acetic acid
• SMILES (Canonical): CC1(CCCC2(C1CC=C(C23CCC(O3)(C)CC(=O)O)C=O)C)C
• SMILES (Isomeric): CC1(CCCC2(C1CC=C(C23CCC(O3)(C)CC(=O)O)C=O)C)C
• InChI: InChI=1S/C20H30O4/c1-17(2)8-5-9-19(4)15(17)7-6-14(13-21)20(19)11-10-18(3,24-20)12-16(22)23/h6,13,15H,5,7-12H2,1-4H3,(H,22,23)
• InChI Key: ATEDUZJBBLDWGB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₄
• Molecular Weight: 334.40 g/mol
• Exact Mass: 334.21440943 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 3.40

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.01%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.52%	91.11%
CHEMBL2581	P07339	Cathepsin D	87.97%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.04%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	84.71%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.29%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.72%	100.00%

Plants that contains it

• Chrysoma pauciflosculosa

Cross-Links

• PubChem: 5088768
• LOTUS: LTS0019825
• wikiData: Q104918346