2-[7a-(Hydroxymethyl)-2',3,3,6a-tetramethylspiro[1a,2,2a,4,5,6-hexahydronaphtho[2,3-b]oxirene-7,5'-oxolane]-2'-yl]acetic acid

Details

• Internal ID: a988f771-50a9-48da-97b8-6f68e73bf655
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 2-[7a-(hydroxymethyl)-2',3,3,6a-tetramethylspiro[1a,2,2a,4,5,6-hexahydronaphtho[2,3-b]oxirene-7,5'-oxolane]-2'-yl]acetic acid
• SMILES (Canonical): CC1(CCCC2(C1CC3C(C24CCC(O4)(C)CC(=O)O)(O3)CO)C)C
• SMILES (Isomeric): CC1(CCCC2(C1CC3C(C24CCC(O4)(C)CC(=O)O)(O3)CO)C)C
• InChI: InChI=1S/C20H32O5/c1-16(2)6-5-7-18(4)13(16)10-14-19(12-21,24-14)20(18)9-8-17(3,25-20)11-15(22)23/h13-14,21H,5-12H2,1-4H3,(H,22,23)
• InChI Key: YOGHSAKMXHLZPP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₅
• Molecular Weight: 352.50 g/mol
• Exact Mass: 352.22497412 g/mol
• Topological Polar Surface Area (TPSA): 79.30 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
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.40%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.73%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.90%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	92.63%	96.61%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.84%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	88.85%	91.19%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.44%	95.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.93%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	83.80%	90.17%

Plants that contains it

• Chrysoma pauciflosculosa

Cross-Links

• PubChem: 44715494
• LOTUS: LTS0076955
• wikiData: Q105351299