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

Details

• Internal ID: c0940877-0583-4e30-b44e-e61c7cc114a6
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 2-[(2'S,4aS,5S,8R,8aS)-5-hydroxy-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)O
• SMILES (Isomeric): CC1=C[C@@H]([C@@H]2[C@@]([C@@]13CC[C@@](O3)(C)CC(=O)O)(CCCC2(C)C)C)O
• InChI: InChI=1S/C20H32O4/c1-13-11-14(21)16-17(2,3)7-6-8-19(16,5)20(13)10-9-18(4,24-20)12-15(22)23/h11,14,16,21H,6-10,12H2,1-5H3,(H,22,23)/t14-,16-,18-,19-,20+/m0/s1
• InChI Key: OCBYZNFGCPOXBL-MGFONVBGSA-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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.40%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.10%	91.11%
CHEMBL2581	P07339	Cathepsin D	87.08%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.50%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	86.33%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.25%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.91%	86.33%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	80.87%	86.00%

Plants that contains it

• Grindelia hirsutula

Cross-Links

• PubChem: 101316467
• LOTUS: LTS0063055
• wikiData: Q105189274