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

Details

• Internal ID: 7a932fc3-aa3c-42df-8cf6-67bfed4289ce
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 2-[7-(hydroxymethyl)-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)CO)C)C
• SMILES (Isomeric): CC1(CCCC2(C1CC=C(C23CCC(O3)(C)CC(=O)O)CO)C)C
• InChI: InChI=1S/C20H32O4/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/h6,15,21H,5,7-13H2,1-4H3,(H,22,23)
• InChI Key: RBVRYDWTKMWSNY-UHFFFAOYSA-N
• Popularity: 0 references 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: 2.80

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	96.40%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.38%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.82%	97.25%
CHEMBL2581	P07339	Cathepsin D	88.78%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	83.52%	83.82%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.07%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	80.76%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.14%	97.09%

Plants that contains it

• Chrysoma pauciflosculosa
• Grindelia hirsutula
• Grindelia squarrosa
• Isocoma coronopifolia
• Isocoma tenuisecta
• Xanthocephalum gymnospermoides

Cross-Links

• PubChem: 12313854
• LOTUS: LTS0063919
• wikiData: Q104253415