2-(8-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl)acetic acid

Details

• Internal ID: 29c9b29e-071c-4ea5-9dac-62e87ac111a3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 2-(8-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl)acetic acid
• SMILES (Canonical): CC1(C2CCC3(C(C2(CCC1O)C)CCC(O3)(C)CC(=O)O)C)C
• SMILES (Isomeric): CC1(C2CCC3(C(C2(CCC1O)C)CCC(O3)(C)CC(=O)O)C)C
• InChI: InChI=1S/C20H34O4/c1-17(2)13-7-11-20(5)14(19(13,4)10-8-15(17)21)6-9-18(3,24-20)12-16(22)23/h13-15,21H,6-12H2,1-5H3,(H,22,23)
• InChI Key: XBLJAVLLTSKQKX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₄O₄
• Molecular Weight: 338.50 g/mol
• Exact Mass: 338.24570956 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 3.30

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
CHEMBL4040	P28482	MAP kinase ERK2	99.30%	83.82%
CHEMBL221	P23219	Cyclooxygenase-1	95.14%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.05%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.91%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.05%	97.09%
CHEMBL237	P41145	Kappa opioid receptor	85.52%	98.10%
CHEMBL340	P08684	Cytochrome P450 3A4	85.08%	91.19%
CHEMBL2581	P07339	Cathepsin D	81.62%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.40%	100.00%

Plants that contains it

• Sideritis nutans

Cross-Links

• PubChem: 162913650
• LOTUS: LTS0099879
• wikiData: Q105324569