[(5S,6R,7S,8R,9R,10R,13S,17R)-17-(furan-3-yl)-7-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-6-yl] acetate

Details

• Internal ID: 8b8eac6b-d527-464e-ae9d-8ee2b9ba4089
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
• IUPAC Name: [(5S,6R,7S,8R,9R,10R,13S,17R)-17-(furan-3-yl)-7-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-6-yl] acetate
• SMILES (Canonical): CC(=O)OC1C2C(C(=O)C=CC2(C3CCC4(C(CC=C4C3(C1O)C)C5=COC=C5)C)C)(C)C
• SMILES (Isomeric): CC(=O)O[C@@H]1[C@H]2[C@](C=CC(=O)C2(C)C)([C@H]3CC[C@]4([C@@H](CC=C4[C@@]3([C@@H]1O)C)C5=COC=C5)C)C
• InChI: InChI=1S/C28H36O5/c1-16(29)33-22-23-25(2,3)21(30)10-13-27(23,5)20-9-12-26(4)18(17-11-14-32-15-17)7-8-19(26)28(20,6)24(22)31/h8,10-11,13-15,18,20,22-24,31H,7,9,12H2,1-6H3/t18-,20+,22+,23+,24+,26-,27+,28-/m0/s1
• InChI Key: GENUPFGLSDVCSZ-APTYANGKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₆O₅
• Molecular Weight: 452.60 g/mol
• Exact Mass: 452.25627424 g/mol
• Topological Polar Surface Area (TPSA): 76.70 Ų
• XlogP: 4.70

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	96.51%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.94%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.81%	94.45%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	91.01%	82.69%
CHEMBL2581	P07339	Cathepsin D	89.91%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.68%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.78%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.77%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	85.09%	91.19%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.92%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.61%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.18%	85.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.16%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.02%	95.56%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.74%	97.28%
CHEMBL5028	O14672	ADAM10	80.66%	97.50%

Plants that contains it

• Azadirachta indica

Cross-Links

• PubChem: 163030723
• LOTUS: LTS0182088
• wikiData: Q105007245