[3-acetyloxy-2-[(4bS,8aR,9S)-1,3,4,9-tetrahydroxy-4b,8,8-trimethyl-10-oxo-6,7,8a,9-tetrahydro-5H-phenanthren-2-yl]propyl] acetate

Details

• Internal ID: c93a0532-365a-4290-bcb1-8d7406add52f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: [3-acetyloxy-2-[(4bS,8aR,9S)-1,3,4,9-tetrahydroxy-4b,8,8-trimethyl-10-oxo-6,7,8a,9-tetrahydro-5H-phenanthren-2-yl]propyl] acetate
• SMILES (Canonical): CC(=O)OCC(COC(=O)C)C1=C(C2=C(C(=C1O)O)C3(CCCC(C3C(C2=O)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]3[C@@H](C2=O)O)(C)C)C)O
• InChI: InChI=1S/C24H32O9/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/h13,21-22,27-28,30-31H,6-10H2,1-5H3/t21-,22-,24-/m1/s1
• InChI Key: QVKYOXKEMIZOQC-CQOQZXRMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₂O₉
• Molecular Weight: 464.50 g/mol
• Exact Mass: 464.20463259 g/mol
• Topological Polar Surface Area (TPSA): 151.00 Ų
• XlogP: 3.60

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	98.31%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.46%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.71%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.24%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.34%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	88.06%	91.19%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.79%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.76%	89.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.13%	96.77%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.10%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.98%	95.89%
CHEMBL3437	Q16853	Amine oxidase, copper containing	84.90%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.17%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.17%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	81.61%	94.75%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.47%	94.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.92%	90.71%

Plants that contains it

• Coleus garckeanus

Cross-Links

• PubChem: 162897877
• LOTUS: LTS0215135
• wikiData: Q105228726