[(1R,3bS,4S,5aS,10aS,10bS,12aR)-1-[(3R,5R,6R)-5-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-3b,6,6,10a,12a-pentamethyl-8-oxo-1,2,4,5,5a,10b,11,12-octahydroindeno[5,4-g][2]benzoxepin-4-yl] acetate

Details

• Internal ID: ee4660a5-8a62-4d1b-8a18-4ae13a3f0f47
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: [(1R,3bS,4S,5aS,10aS,10bS,12aR)-1-[(3R,5R,6R)-5-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-3b,6,6,10a,12a-pentamethyl-8-oxo-1,2,4,5,5a,10b,11,12-octahydroindeno[5,4-g][2]benzoxepin-4-yl] acetate
• SMILES (Canonical): CC(=O)OC1CC2C(OC(=O)C=CC2(C3C1(C4=CCC(C4(CC3)C)C5CC(C(OC5)C(C)(C)O)O)C)C)(C)C
• SMILES (Isomeric): CC(=O)O[C@H]1C[C@H]2[C@@](C=CC(=O)OC2(C)C)([C@H]3[C@]1(C4=CC[C@@H]([C@]4(CC3)C)[C@H]5C[C@H]([C@@H](OC5)C(C)(C)O)O)C)C
• InChI: InChI=1S/C32H48O7/c1-18(33)38-25-16-24-29(4,5)39-26(35)12-14-31(24,7)23-11-13-30(6)20(9-10-22(30)32(23,25)8)19-15-21(34)27(37-17-19)28(2,3)36/h10,12,14,19-21,23-25,27,34,36H,9,11,13,15-17H2,1-8H3/t19-,20+,21+,23-,24+,25-,27+,30+,31-,32+/m0/s1
• InChI Key: DJKOBTFCMMCNTH-ZSDNBQLDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₄₈O₇
• Molecular Weight: 544.70 g/mol
• Exact Mass: 544.34000387 g/mol
• Topological Polar Surface Area (TPSA): 102.00 Ų
• XlogP: 5.20

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.48%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.03%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.21%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.03%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.46%	89.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	91.21%	96.77%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.10%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.19%	99.23%
CHEMBL4040	P28482	MAP kinase ERK2	88.09%	83.82%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.95%	97.09%
CHEMBL5028	O14672	ADAM10	87.00%	97.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.93%	97.14%
CHEMBL340	P08684	Cytochrome P450 3A4	86.62%	91.19%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.92%	91.07%
CHEMBL3922	P50579	Methionine aminopeptidase 2	85.89%	97.28%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.78%	82.69%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.11%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.05%	95.56%
CHEMBL1871	P10275	Androgen Receptor	83.58%	96.43%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.12%	97.21%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.52%	100.00%
CHEMBL2850	P49840	Glycogen synthase kinase-3 alpha	82.19%	88.84%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.84%	96.09%
CHEMBL2581	P07339	Cathepsin D	80.61%	98.95%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.19%	93.04%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.11%	86.33%

Plants that contains it

• Luvunga sarmentosa

Cross-Links

• PubChem: 162892605
• LOTUS: LTS0142410
• wikiData: Q104982362