2-[(2'R,4aS,6R,8S,8aS)-6-hydroxy-2',4,4,8a-tetramethyl-7-methylidenespiro[1,2,3,4a,5,6-hexahydronaphthalene-8,5'-oxolane]-2'-yl]acetic acid

Details

• Internal ID: db873399-b4ad-4f2f-9162-9a86312fcfe6
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 2-[(2'R,4aS,6R,8S,8aS)-6-hydroxy-2',4,4,8a-tetramethyl-7-methylidenespiro[1,2,3,4a,5,6-hexahydronaphthalene-8,5'-oxolane]-2'-yl]acetic acid
• SMILES (Canonical): CC1(CCCC2(C1CC(C(=C)C23CCC(O3)(C)CC(=O)O)O)C)C
• SMILES (Isomeric): C[C@@]1(CC[C@@]2(O1)C(=C)[C@@H](C[C@@H]3[C@@]2(CCCC3(C)C)C)O)CC(=O)O
• InChI: InChI=1S/C20H32O4/c1-13-14(21)11-15-17(2,3)7-6-8-19(15,5)20(13)10-9-18(4,24-20)12-16(22)23/h14-15,21H,1,6-12H2,2-5H3,(H,22,23)/t14-,15+,18-,19+,20-/m1/s1
• InChI Key: XOCFTIDAXQQSDD-RNEXODBNSA-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: 3.00

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
CHEMBL221	P23219	Cyclooxygenase-1	95.73%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.52%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.63%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.08%	97.25%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.17%	91.07%
CHEMBL2581	P07339	Cathepsin D	83.58%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	83.49%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.15%	97.09%

Plants that contains it

• Grindelia hirsutula

Cross-Links

• PubChem: 162850960
• LOTUS: LTS0060962
• wikiData: Q105337690