7-O-Acetylpseurata C

Details

• Internal ID: c9fb3e70-b35f-44bf-9026-f3dbed5a0568
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: [(1S,2R,4S,6S,9R,10S,13S,16R)-2-acetyloxy-16-hydroxy-5,5,9-trimethyl-14-methylidene-12,15-dioxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
• SMILES (Canonical): CC(=O)OC1CCC2(C(C1(C)C)CC(C34C2CC(=O)C(C3O)C(=C)C4=O)OC(=O)C)C
• SMILES (Isomeric): CC(=O)O[C@H]1CC[C@@]2([C@@H](C1(C)C)C[C@H]([C@]34[C@H]2CC(=O)[C@H]([C@H]3O)C(=C)C4=O)OC(=O)C)C
• InChI: InChI=1S/C24H32O7/c1-11-19-14(27)9-16-23(6)8-7-17(30-12(2)25)22(4,5)15(23)10-18(31-13(3)26)24(16,20(11)28)21(19)29/h15-19,21,29H,1,7-10H2,2-6H3/t15-,16+,17+,18-,19-,21-,23-,24+/m1/s1
• InChI Key: ZJTQVLHYMFFVCC-DCMYVXTHSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₂O₇
• Molecular Weight: 432.50 g/mol
• Exact Mass: 432.21480336 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 1.90

Synonyms

• CHEMBL550161

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	97.06%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.91%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.60%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	92.26%	83.82%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.22%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.78%	82.69%
CHEMBL340	P08684	Cytochrome P450 3A4	87.34%	91.19%
CHEMBL1902	P62942	FK506-binding protein 1A	86.44%	97.05%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.38%	95.56%
CHEMBL2581	P07339	Cathepsin D	83.44%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.22%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.78%	85.14%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.41%	96.77%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.17%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.11%	97.25%

Plants that contains it

• Isodon pharicus

Cross-Links

• PubChem: 44179019
• LOTUS: LTS0078986
• wikiData: Q105378158