1,2,3-trihydroxy-4,4a,6a,6b,8a,11,12,12a,14b-nonamethyl-2,3,5,6,7,8,9,10,11,12,14,14a-dodecahydro-1H-picene-4-carboxylic acid

Details

• Internal ID: 79289bc5-fa11-4b0f-af95-813218a59cf1
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 1,2,3-trihydroxy-4,4a,6a,6b,8a,11,12,12a,14b-nonamethyl-2,3,5,6,7,8,9,10,11,12,14,14a-dodecahydro-1H-picene-4-carboxylic acid
• InChI: InChI=1S/C32H52O5/c1-18-12-13-26(3)14-15-27(4)20(30(26,7)19(18)2)10-11-21-28(27,5)16-17-29(6)31(21,8)23(34)22(33)24(35)32(29,9)25(36)37/h10,18-19,21-24,33-35H,11-17H2,1-9H3,(H,36,37)
• InChI Key: XUHZHQPFRONGSR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₅₂O₅
• Molecular Weight: 516.80 g/mol
• Exact Mass: 516.38147475 g/mol
• Topological Polar Surface Area (TPSA): 98.00 Ų
• XlogP: 7.30

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.56%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.59%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	87.42%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.39%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.36%	99.23%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.92%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.25%	100.00%
CHEMBL2581	P07339	Cathepsin D	81.58%	98.95%

Plants that contains it

• Commiphora pyracanthoides

Cross-Links

• PubChem: 162928037
• LOTUS: LTS0122695
• wikiData: Q105342316