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

Details

• Internal ID: 620d8bde-8cea-4bce-9975-89e41fe67e90
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 2-[(2'S,4R,4aR,8R,8aS)-4-formyl-2',4,7,8a-tetramethylspiro[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=O
• SMILES (Isomeric): CC1=CC[C@H]2[C@](CCC[C@@]2([C@@]13CC[C@@](O3)(C)CC(=O)O)C)(C)C=O
• InChI: InChI=1S/C20H30O4/c1-14-6-7-15-17(2,13-21)8-5-9-19(15,4)20(14)11-10-18(3,24-20)12-16(22)23/h6,13,15H,5,7-12H2,1-4H3,(H,22,23)/t15-,17-,18-,19-,20+/m0/s1
• InChI Key: YOXRMCUWSYVPHU-ONSCTEFMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₄
• Molecular Weight: 334.40 g/mol
• Exact Mass: 334.21440943 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 2.50

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.66%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.79%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	89.36%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.88%	95.56%
CHEMBL2581	P07339	Cathepsin D	87.73%	98.95%
CHEMBL4208	P20618	Proteasome component C5	82.49%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.47%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.73%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	80.44%	94.73%

Plants that contains it

• Grindelia hirsutula

Cross-Links

• PubChem: 163106762
• LOTUS: LTS0075594
• wikiData: Q105351591