[4,5,10-Trihydroxy-7-(3-hydroxyprop-1-en-2-yl)-1,1,4a-trimethyl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthren-2-yl] acetate

Details

• Internal ID: c8b055f6-cce8-4106-ad56-f2d05abae644
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: [4,5,10-trihydroxy-7-(3-hydroxyprop-1-en-2-yl)-1,1,4a-trimethyl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthren-2-yl] acetate
• InChI: InChI=1S/C22H34O6/c1-11(10-23)13-6-14-8-16(26)20-21(3,4)18(28-12(2)24)9-17(27)22(20,5)19(14)15(25)7-13/h8,13,15-20,23,25-27H,1,6-7,9-10H2,2-5H3
• InChI Key: NHNPRMLPWLHVTB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₄O₆
• Molecular Weight: 394.50 g/mol
• Exact Mass: 394.23553880 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 1.20

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	97.46%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.22%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	96.42%	83.82%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.84%	94.45%
CHEMBL2581	P07339	Cathepsin D	90.77%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.63%	96.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.96%	86.33%
CHEMBL340	P08684	Cytochrome P450 3A4	85.70%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.70%	97.09%
CHEMBL2996	Q05655	Protein kinase C delta	85.50%	97.79%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.73%	97.21%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.72%	100.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.15%	91.24%

Plants that contains it

• Isodon nervosus

Cross-Links

• PubChem: 162992782
• LOTUS: LTS0122409
• wikiData: Q105179496