(4aS,10aS)-6-[[(4aS,9S,10aS)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl]peroxy]-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one

Details

• Internal ID: c2f3a9eb-0523-4e5f-926d-63ad275b991b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (4aS,10aS)-6-[[(4aS,9S,10aS)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl]peroxy]-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
• SMILES (Canonical): CC(C)C1=C(C=C2C(=C1)C(CC3C2(CCCC3(C)C)C)OOC4=C(C=C5C(=O)CC6C(CCCC6(C5=C4)C)(C)C)C(C)C)O
• SMILES (Isomeric): CC(C)C1=C(C=C2C(=C1)[C@H](C[C@@H]3[C@@]2(CCCC3(C)C)C)OOC4=C(C=C5C(=O)C[C@@H]6[C@@](C5=C4)(CCCC6(C)C)C)C(C)C)O
• InChI: InChI=1S/C40H56O4/c1-23(2)25-17-28-29(19-31(25)41)39(9)15-12-14-38(7,8)36(39)22-34(28)44-43-33-20-30-27(18-26(33)24(3)4)32(42)21-35-37(5,6)13-11-16-40(30,35)10/h17-20,23-24,34-36,41H,11-16,21-22H2,1-10H3/t34-,35-,36-,39+,40+/m0/s1
• InChI Key: KZGQZFOHDQWSJK-OPSGKIFQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₅₆O₄
• Molecular Weight: 600.90 g/mol
• Exact Mass: 600.41786026 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 11.90

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	98.24%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.62%	98.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	95.42%	96.77%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	95.29%	82.69%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	94.50%	99.15%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.06%	97.25%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	93.80%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.92%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.31%	95.89%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.22%	96.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	88.36%	96.38%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.23%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.11%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.71%	96.95%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.49%	91.07%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.32%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	87.07%	94.75%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	85.97%	93.03%
CHEMBL2535	P11166	Glucose transporter	83.82%	98.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.67%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	83.06%	91.19%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	81.80%	92.88%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.35%	95.71%
CHEMBL4208	P20618	Proteasome component C5	80.35%	90.00%

Plants that contains it

• Chamaecyparis obtusa

Cross-Links

• PubChem: 12047375
• LOTUS: LTS0133964
• wikiData: Q105148138