2-(hydroxymethyl)-2,6a,6a,8a,9,14a-hexamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picene-4a-carboxylic acid

Details

• Internal ID: caaf390d-7ed4-401d-9367-49e6c879207d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 2-(hydroxymethyl)-2,6a,6a,8a,9,14a-hexamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picene-4a-carboxylic acid
• InChI: InChI=1S/C30H48O4/c1-19-20(32)7-8-21-26(19,3)10-9-22-27(21,4)12-13-29(6)23-17-25(2,18-31)11-15-30(23,24(33)34)16-14-28(22,29)5/h19,21-23,31H,7-18H2,1-6H3,(H,33,34)
• InChI Key: QIVLJUFPYIANQG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₈O₄
• Molecular Weight: 472.70 g/mol
• Exact Mass: 472.35526001 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 6.50

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
CHEMBL3137262	O60341	LSD1/CoREST complex	91.95%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.00%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.83%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.11%	91.11%
CHEMBL2581	P07339	Cathepsin D	86.76%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.04%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.07%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.79%	82.69%

Plants that contains it

• Euonymus revolutus

Cross-Links

• PubChem: 162893506
• LOTUS: LTS0240274
• wikiData: Q105222420