Spiro[furan-2(3H),1'(4'H)-naphthalene]-5-acetic acid, 4,4'a,5,5',6',7',8',8'a-octahydro-2',5,5',5',8'a-pentamethyl-, [1'R-[1'alpha(S*),4'aalpha,8'abeta]]-

Details

• Internal ID: 1ddb8551-426e-4286-9c0c-c6ec0fd0c011
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 2-(2',4,4,7,8a-pentamethylspiro[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)C
• SMILES (Isomeric): CC1=CCC2C(CCCC2(C13CCC(O3)(C)CC(=O)O)C)(C)C
• InChI: InChI=1S/C20H32O3/c1-14-7-8-15-17(2,3)9-6-10-19(15,5)20(14)12-11-18(4,23-20)13-16(21)22/h7,15H,6,8-13H2,1-5H3,(H,21,22)
• InChI Key: XLWWERNKTLITEF-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₃
• Molecular Weight: 320.50 g/mol
• Exact Mass: 320.23514488 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 4.10

Synonyms

• Labd-7-en-15-oic acid, 9,13-epoxy-
• (2R,5S)-4,4'aalpha,5,5',6',7',8',8'a-Octahydro-2',5,5',5',8'abeta-pentamethylspiro[furan-2(3H),1'(4'H)-naphthalene]-5-acetic acid
• 1438-57-9
• Spiro[furan-2(3H),1'(4'H)-naphthalene]-5-acetic acid, 4,4'a,5,5',6',7',8',8'a-octahydro-2',5,5',5',8'a-pentamethyl-, [1'R-[1'.alpha.(S*),4'a.alpha.,8'a.beta.]]-
• SCHEMBL5085540
• DTXSID30871841
• XLWWERNKTLITEF-UHFFFAOYSA-N
• 2-(2',4,4,7,8a-pentamethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl)acetic acid
• (2,5,5,5',8a-Pentamethyl-4a,5,6,7,8,8a-hexahydro-4H-spiro[naphthalene-1,2'-oxolan]-5'-yl)acetic acid
• Spiro[furan-2(5H),1'(4'H)-naphthalene]-5-acetic acid, 3,4,4'a,5',6',7',8',8'a-octahydro-2',5,5',5',8'a-pentamethyl-

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	92.08%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.96%	91.11%
CHEMBL2581	P07339	Cathepsin D	88.02%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	85.97%	90.17%
CHEMBL3401	O75469	Pregnane X receptor	83.59%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.03%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.59%	97.25%

Plants that contains it

• Ericameria paniculata
• Grindelia hirsutula
• Grindelia integrifolia
• Xanthocephalum gymnospermoides

Cross-Links

• PubChem: 607168
• LOTUS: LTS0212482
• wikiData: Q105330467