19-Hydroxygrindelic acid

Details

• Internal ID: a2efab0c-5614-47a6-8009-0b2294134df2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 2-[(4S,8R,8aS)-4-(hydroxymethyl)-2',4,7,8a-tetramethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid
• SMILES (Canonical): CC1=CCC2C(CCCC2(C13CCC(O3)(C)CC(=O)O)C)(C)CO
• SMILES (Isomeric): CC1=CCC2[C@@](CCC[C@@]2([C@@]13CCC(O3)(C)CC(=O)O)C)(C)CO
• InChI: InChI=1S/C20H32O4/c1-14-6-7-15-17(2,13-21)8-5-9-19(15,4)20(14)11-10-18(3,24-20)12-16(22)23/h6,15,21H,5,7-13H2,1-4H3,(H,22,23)/t15?,17-,18?,19+,20-/m1/s1
• InChI Key: DJSOIWVYQLXAFK-IIJMLMANSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₄
• Molecular Weight: 336.50 g/mol
• Exact Mass: 336.23005950 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 2.70

Synonyms

• 2-[(4S,8R,8As)-4-(hydroxymethyl)-2',4,7,8a-tetramethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid

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	92.26%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.98%	96.09%
CHEMBL2581	P07339	Cathepsin D	89.90%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	86.64%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.97%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.62%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	80.28%	91.19%

Plants that contains it

• Arabidopsis thaliana
• Isocoma coronopifolia

Cross-Links

• PubChem: 10947690
• LOTUS: LTS0127176
• wikiData: Q105002205