Pubescene A

Details

• Internal ID: b8f1d6d0-74f8-4624-8508-29ea3a260ce9
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Jatrophane and cyclojatrophane diterpenoids
• IUPAC Name: [(1S,2S,3aR,5E,9R,11R,12E,13aS)-1,3a,9-triacetyloxy-2,5,8,8,12-pentamethyl-4-oxo-1,2,3,7,9,10,11,13a-octahydrocyclopenta[12]annulen-11-yl] benzoate
• SMILES (Canonical): CC1CC2(C(C1OC(=O)C)C=C(C(CC(C(CC=C(C2=O)C)(C)C)OC(=O)C)OC(=O)C3=CC=CC=C3)C)OC(=O)C
• SMILES (Isomeric): C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C)/C=C(/[C@@H](C[C@H](C(C/C=C(/C2=O)\C)(C)C)OC(=O)C)OC(=O)C3=CC=CC=C3)\C)OC(=O)C
• InChI: InChI=1S/C33H42O9/c1-19-14-15-32(7,8)28(39-22(4)34)17-27(41-31(38)25-12-10-9-11-13-25)20(2)16-26-29(40-23(5)35)21(3)18-33(26,30(19)37)42-24(6)36/h9-14,16,21,26-29H,15,17-18H2,1-8H3/b19-14+,20-16+/t21-,26-,27+,28+,29-,33+/m0/s1
• InChI Key: JSOAFQKLCNPXBN-BIUGUXEISA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₄₂O₉
• Molecular Weight: 582.70 g/mol
• Exact Mass: 582.28288291 g/mol
• Topological Polar Surface Area (TPSA): 122.00 Ų
• XlogP: 5.30

Synonyms

• [(1S,2S,3aR,5E,9R,11R,12E,13aS)-1,3a,9-triacetyloxy-2,5,8,8,12-pentamethyl-4-oxo-1,2,3,7,9,10,11,13a-octahydrocyclopenta[12]annulen-11-yl] benzoate

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
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.35%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.98%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.73%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.55%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.56%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.01%	85.14%
CHEMBL4208	P20618	Proteasome component C5	86.46%	90.00%
CHEMBL5028	O14672	ADAM10	85.31%	97.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.14%	91.11%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.97%	93.04%
CHEMBL221	P23219	Cyclooxygenase-1	82.20%	90.17%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.60%	97.14%
CHEMBL340	P08684	Cytochrome P450 3A4	80.96%	91.19%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.86%	89.00%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	80.26%	94.08%
CHEMBL2996	Q05655	Protein kinase C delta	80.23%	97.79%

Plants that contains it

• Euphorbia hirsuta

Cross-Links

• PubChem: 11757989
• LOTUS: LTS0037710
• wikiData: Q105134479