[3-acetyloxy-2-[(4bS,8aS)-1,3,4-trihydroxy-4b,8,8-trimethyl-9,10-dioxo-5,6,7,8a-tetrahydrophenanthren-2-yl]propyl] acetate

Details

• Internal ID: 0c107530-7726-4c9f-99f3-50022a3764a9
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: [3-acetyloxy-2-[(4bS,8aS)-1,3,4-trihydroxy-4b,8,8-trimethyl-9,10-dioxo-5,6,7,8a-tetrahydrophenanthren-2-yl]propyl] acetate
• SMILES (Canonical): CC(=O)OCC(COC(=O)C)C1=C(C2=C(C(=C1O)O)C3(CCCC(C3C(=O)C2=O)(C)C)C)O
• SMILES (Isomeric): CC(=O)OCC(COC(=O)C)C1=C(C2=C(C(=C1O)O)[C@]3(CCCC([C@@H]3C(=O)C2=O)(C)C)C)O
• InChI: InChI=1S/C24H30O9/c1-11(25)32-9-13(10-33-12(2)26)14-17(27)15-16(20(30)18(14)28)24(5)8-6-7-23(3,4)22(24)21(31)19(15)29/h13,22,27-28,30H,6-10H2,1-5H3/t22-,24+/m0/s1
• InChI Key: VMYVMFJCNVGPSZ-LADGPHEKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₀O₉
• Molecular Weight: 462.50 g/mol
• Exact Mass: 462.18898253 g/mol
• Topological Polar Surface Area (TPSA): 147.00 Ų
• XlogP: 3.50

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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.36%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.99%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.77%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.36%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.75%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.39%	95.56%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	88.32%	95.17%
CHEMBL340	P08684	Cytochrome P450 3A4	88.15%	91.19%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.72%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.11%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.75%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.26%	97.09%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.57%	94.33%
CHEMBL1937	Q92769	Histone deacetylase 2	83.61%	94.75%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.72%	89.34%
CHEMBL1907598	P05106	Integrin alpha-V/beta-3	82.28%	95.71%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.26%	98.75%
CHEMBL3437	Q16853	Amine oxidase, copper containing	82.06%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.00%	86.33%

Plants that contains it

• Coleus garckeanus

Cross-Links

• PubChem: 163000247
• LOTUS: LTS0080456
• wikiData: Q105289405