(1S,3R,5R,7R,9S,11R)-11-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,4,8,8-tetramethyl-9-(2-methylpropanoyl)-3-propan-2-yltetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione

Details

• Internal ID: e5d772ca-259e-47bf-9503-ccaa9c599484
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Iridoids and derivatives
• IUPAC Name: (1S,3R,5R,7R,9S,11R)-11-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,4,8,8-tetramethyl-9-(2-methylpropanoyl)-3-propan-2-yltetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione
• SMILES (Canonical): CC(C)C1CC23C(C1(C)C)CC4CC(C2=O)(C(=O)C(C3=O)(C4(C)C)C(=O)C(C)C)CC=C(C)CCC=C(C)C
• SMILES (Isomeric): CC(C)[C@H]1C[C@]23[C@@H](C1(C)C)C[C@@H]4C[C@](C2=O)(C(=O)[C@](C3=O)(C4(C)C)C(=O)C(C)C)C/C=C(\C)/CCC=C(C)C
• InChI: InChI=1S/C35H52O4/c1-20(2)13-12-14-23(7)15-16-33-18-24-17-26-31(8,9)25(21(3)4)19-34(26,28(33)37)30(39)35(29(33)38,32(24,10)11)27(36)22(5)6/h13,15,21-22,24-26H,12,14,16-19H2,1-11H3/b23-15+/t24-,25-,26-,33-,34+,35-/m1/s1
• InChI Key: FIEJFWJVFIBJNB-MXGYTFSJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₅₂O₄
• Molecular Weight: 536.80 g/mol
• Exact Mass: 536.38656014 g/mol
• Topological Polar Surface Area (TPSA): 68.30 Ų
• XlogP: 9.20

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.36%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.96%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.43%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.17%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.94%	94.45%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	94.38%	82.69%
CHEMBL5103	Q969S8	Histone deacetylase 10	89.29%	90.08%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	88.33%	91.24%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.46%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.74%	85.14%
CHEMBL3437	Q16853	Amine oxidase, copper containing	85.66%	94.00%
CHEMBL1937	Q92769	Histone deacetylase 2	85.56%	94.75%
CHEMBL3401	O75469	Pregnane X receptor	85.49%	94.73%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.28%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.07%	95.56%
CHEMBL299	P17252	Protein kinase C alpha	83.59%	98.03%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	83.40%	96.38%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.20%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.07%	95.89%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.68%	98.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.01%	89.00%
CHEMBL1829	O15379	Histone deacetylase 3	81.94%	95.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.62%	90.71%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.55%	94.33%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.96%	97.50%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.92%	89.34%

Plants that contains it

• Hypericum sampsonii

Cross-Links

• PubChem: 163077185
• LOTUS: LTS0087477
• wikiData: Q104995652