2-[(2'S,4aS,5R,8R,8aS)-5-formyloxy-2',4,4,7,8a-pentamethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid

Details

• Internal ID: a153062f-68a5-4639-8a85-a039f9c95ad7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 2-[(2'S,4aS,5R,8R,8aS)-5-formyloxy-2',4,4,7,8a-pentamethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid
• SMILES (Canonical): CC1=CC(C2C(CCCC2(C13CCC(O3)(C)CC(=O)O)C)(C)C)OC=O
• SMILES (Isomeric): CC1=C[C@H]([C@@H]2[C@@]([C@@]13CC[C@@](O3)(C)CC(=O)O)(CCCC2(C)C)C)OC=O
• InChI: InChI=1S/C21H32O5/c1-14-11-15(25-13-22)17-18(2,3)7-6-8-20(17,5)21(14)10-9-19(4,26-21)12-16(23)24/h11,13,15,17H,6-10,12H2,1-5H3,(H,23,24)/t15-,17+,19+,20+,21-/m1/s1
• InChI Key: BAHVRTCQDFBKAW-DAEMFEISSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₂O₅
• Molecular Weight: 364.50 g/mol
• Exact Mass: 364.22497412 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 3.60

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.06%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.35%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.31%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.22%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.99%	95.56%
CHEMBL4208	P20618	Proteasome component C5	81.73%	90.00%
CHEMBL2581	P07339	Cathepsin D	80.85%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	80.56%	90.17%
CHEMBL3492	P49721	Proteasome Macropain subunit	80.14%	90.24%

Plants that contains it

• Grindelia hirsutula

Cross-Links

• PubChem: 163103460
• LOTUS: LTS0155811
• wikiData: Q104922181