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

Details

• Internal ID: 0ce0f78f-1118-4488-97e2-9ff35d9e17b4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 2-[(2'S,3S,4aS,8R,8aS)-3-hydroxy-2',4,4,7,8a-pentamethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid
• SMILES (Canonical): CC1=CCC2C(C(CCC2(C13CCC(O3)(C)CC(=O)O)C)O)(C)C
• SMILES (Isomeric): CC1=CC[C@@H]2[C@@]([C@@]13CC[C@@](O3)(C)CC(=O)O)(CC[C@@H](C2(C)C)O)C
• InChI: InChI=1S/C20H32O4/c1-13-6-7-14-17(2,3)15(21)8-9-19(14,5)20(13)11-10-18(4,24-20)12-16(22)23/h6,14-15,21H,7-12H2,1-5H3,(H,22,23)/t14-,15-,18-,19-,20+/m0/s1
• InChI Key: NRFUGXICRLTIFH-HVXNZKGKSA-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: 2.70

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	92.93%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	92.72%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.86%	91.11%
CHEMBL2581	P07339	Cathepsin D	86.82%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.43%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.71%	100.00%
CHEMBL1871	P10275	Androgen Receptor	82.51%	96.43%

Plants that contains it

• Grindelia hirsutula

Cross-Links

• PubChem: 14138794
• LOTUS: LTS0116094
• wikiData: Q105184511