(6-Hydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl) 7-ethenyl-1,4a,7-trimethyl-9-oxo-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboperoxoate

Details

• Internal ID: 16f7e050-4b85-4659-9208-3bdeb5940350
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl) 7-ethenyl-1,4a,7-trimethyl-9-oxo-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboperoxoate
• SMILES (Canonical): CC(C)C1=C(C=C2C(=C1)C(CC3C2(CCCC3(C)C)C)OOC(=O)C4(CCCC5(C4CC(=O)C6=CC(CCC65)(C)C=C)C)C)O
• SMILES (Isomeric): CC(C)C1=C(C=C2C(=C1)C(CC3C2(CCCC3(C)C)C)OOC(=O)C4(CCCC5(C4CC(=O)C6=CC(CCC65)(C)C=C)C)C)O
• InChI: InChI=1S/C40H56O5/c1-10-37(6)18-13-28-27(23-37)31(42)21-34-38(28,7)16-12-17-40(34,9)35(43)45-44-32-22-33-36(4,5)14-11-15-39(33,8)29-20-30(41)25(24(2)3)19-26(29)32/h10,19-20,23-24,28,32-34,41H,1,11-18,21-22H2,2-9H3
• InChI Key: DWLHCWUIQVURCE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₅₆O₅
• Molecular Weight: 616.90 g/mol
• Exact Mass: 616.41277488 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 10.90

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.61%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.13%	97.25%
CHEMBL2581	P07339	Cathepsin D	96.09%	98.95%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	95.97%	82.69%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.73%	94.45%
CHEMBL284	P27487	Dipeptidyl peptidase IV	94.01%	95.69%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	93.21%	97.53%
CHEMBL238	Q01959	Dopamine transporter	91.83%	95.88%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.68%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.33%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.24%	85.14%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.92%	96.77%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.37%	99.15%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.71%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.66%	93.56%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	88.39%	91.07%
CHEMBL4040	P28482	MAP kinase ERK2	87.58%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.00%	96.09%
CHEMBL1902	P62942	FK506-binding protein 1A	86.77%	97.05%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.51%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	86.43%	91.19%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.85%	100.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	85.50%	95.71%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.44%	93.04%
CHEMBL1937	Q92769	Histone deacetylase 2	84.22%	94.75%
CHEMBL261	P00915	Carbonic anhydrase I	82.63%	96.76%
CHEMBL217	P14416	Dopamine D2 receptor	82.53%	95.62%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	82.44%	92.95%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.71%	93.03%
CHEMBL3242	O43570	Carbonic anhydrase XII	81.68%	97.37%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.66%	92.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.39%	86.33%

Plants that contains it

• Cryptomeria japonica

Cross-Links

• PubChem: 73003152
• LOTUS: LTS0112584
• wikiData: Q104990599