Isodeacetylplectranthone

Details

• Internal ID: c9b80b45-aa7d-4c03-9b79-9c61e75802a0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids
• IUPAC Name: [(1R,2S,4aR,8aR)-1-hydroxy-8-methyl-6-oxo-2-propan-2-yl-1,2,3,4,5,8a-hexahydronaphthalen-4a-yl]methyl acetate
• SMILES (Canonical): CC1=CC(=O)CC2(C1C(C(CC2)C(C)C)O)COC(=O)C
• SMILES (Isomeric): CC1=CC(=O)C[C@]2([C@@H]1[C@@H]([C@@H](CC2)C(C)C)O)COC(=O)C
• InChI: InChI=1S/C17H26O4/c1-10(2)14-5-6-17(9-21-12(4)18)8-13(19)7-11(3)15(17)16(14)20/h7,10,14-16,20H,5-6,8-9H2,1-4H3/t14-,15-,16+,17-/m0/s1
• InChI Key: PWOKMCFWNPPAQN-NXOAAHMSSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₆O₄
• Molecular Weight: 294.40 g/mol
• Exact Mass: 294.18310931 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 1.70

Synonyms

• CHEMBL523139

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	97.79%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.01%	97.25%
CHEMBL2581	P07339	Cathepsin D	94.78%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.96%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.03%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.21%	96.77%
CHEMBL3437	Q16853	Amine oxidase, copper containing	87.73%	94.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	86.61%	94.80%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.45%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.30%	100.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	85.24%	93.04%
CHEMBL1937	Q92769	Histone deacetylase 2	84.76%	94.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.25%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.86%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.15%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.07%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.87%	89.00%
CHEMBL221	P23219	Cyclooxygenase-1	82.83%	90.17%
CHEMBL340	P08684	Cytochrome P450 3A4	82.18%	91.19%
CHEMBL1871	P10275	Androgen Receptor	80.07%	96.43%

Plants that contains it

• Plectranthus montanus

Cross-Links

• PubChem: 10708938
• LOTUS: LTS0180111
• wikiData: Q105215925