(3Z,3aS,5aR,6S,7R,9aR,9bS)-6-(hydroperoxymethyl)-7-hydroxy-3-[(4E,6E,8E)-10-hydroxy-6,10-dimethyl-3-oxoundeca-4,6,8-trien-2-ylidene]-3a,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-2-one

Details

• Internal ID: c11302b0-95ea-4660-8af7-22fb5a4c1b32
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (3Z,3aS,5aR,6S,7R,9aR,9bS)-6-(hydroperoxymethyl)-7-hydroxy-3-[(4E,6E,8E)-10-hydroxy-6,10-dimethyl-3-oxoundeca-4,6,8-trien-2-ylidene]-3a,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-2-one
• SMILES (Canonical): CC(=CC=CC(C)(C)O)C=CC(=O)C(=C1C(=O)CC2C1(CCC3C2(CCC(C3(C)COO)O)C)C)C
• SMILES (Isomeric): C/C(=C\C=C\C(C)(C)O)/C=C/C(=O)/C(=C/1\C(=O)C[C@@H]2[C@@]1(CC[C@@H]3[C@@]2(CC[C@H]([C@]3(C)COO)O)C)C)/C
• InChI: InChI=1S/C30H44O6/c1-19(9-8-14-27(3,4)34)10-11-21(31)20(2)26-22(32)17-24-28(5)16-13-25(33)30(7,18-36-35)23(28)12-15-29(24,26)6/h8-11,14,23-25,33-35H,12-13,15-18H2,1-7H3/b11-10+,14-8+,19-9+,26-20+/t23-,24+,25-,28+,29+,30-/m1/s1
• InChI Key: QRYMEEZFPPSSHS-QNLUOVBDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₄O₆
• Molecular Weight: 500.70 g/mol
• Exact Mass: 500.31378912 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 4.60

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	95.90%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.03%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.18%	97.09%
CHEMBL2581	P07339	Cathepsin D	90.12%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.77%	95.89%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.92%	82.69%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	87.23%	87.16%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.16%	91.07%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.62%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.11%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.74%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.70%	86.33%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.08%	94.33%
CHEMBL236	P41143	Delta opioid receptor	83.91%	99.35%
CHEMBL5028	O14672	ADAM10	83.77%	97.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.55%	94.45%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.41%	89.34%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.47%	96.09%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	82.04%	95.71%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.90%	93.04%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.88%	95.89%
CHEMBL4040	P28482	MAP kinase ERK2	81.45%	83.82%
CHEMBL3524	P56524	Histone deacetylase 4	81.37%	92.97%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.62%	96.95%

Plants that contains it

• Curculigo orchioides

Cross-Links

• PubChem: 15938977
• LOTUS: LTS0205185
• wikiData: Q104916428