[(5R,7R,8R,9R,10R,13S,17S)-17-[(1S,4S,6R)-1-(2-hydroxypropan-2-yl)-2,7-dioxabicyclo[4.1.0]heptan-4-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate

Details

• Internal ID: 34292af4-ac85-480a-b3f5-a0e3093071de
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [(5R,7R,8R,9R,10R,13S,17S)-17-[(1S,4S,6R)-1-(2-hydroxypropan-2-yl)-2,7-dioxabicyclo[4.1.0]heptan-4-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate
• SMILES (Canonical): CC(=O)OC1CC2C(C(=O)C=CC2(C3C1(C4=CCC(C4(CC3)C)C5CC6C(O6)(OC5)C(C)(C)O)C)C)(C)C
• SMILES (Isomeric): CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1(C4=CC[C@H]([C@@]4(CC3)C)[C@@H]5C[C@@H]6[C@@](O6)(OC5)C(C)(C)O)C)C
• InChI: InChI=1S/C32H46O6/c1-18(33)37-25-16-23-27(2,3)24(34)12-14-30(23,7)22-11-13-29(6)20(9-10-21(29)31(22,25)8)19-15-26-32(38-26,36-17-19)28(4,5)35/h10,12,14,19-20,22-23,25-26,35H,9,11,13,15-17H2,1-8H3/t19-,20+,22-,23+,25-,26-,29+,30-,31+,32+/m1/s1
• InChI Key: AQTLFNLUWPHUKR-SEOULYHJSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₄₆O₆
• Molecular Weight: 526.70 g/mol
• Exact Mass: 526.32943918 g/mol
• Topological Polar Surface Area (TPSA): 85.40 Ų
• XlogP: 5.00

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.64%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.63%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.08%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.24%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.05%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	91.17%	91.19%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.59%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.20%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.19%	100.00%
CHEMBL5028	O14672	ADAM10	87.63%	97.50%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	86.91%	94.08%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.68%	91.07%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.06%	97.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.63%	99.23%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.59%	82.69%
CHEMBL3922	P50579	Methionine aminopeptidase 2	84.71%	97.28%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.65%	96.77%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	82.79%	94.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.92%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.46%	95.89%
CHEMBL2581	P07339	Cathepsin D	81.29%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.03%	94.00%

Plants that contains it

• Azadirachta indica

Cross-Links

• PubChem: 162874247
• LOTUS: LTS0096512
• wikiData: Q104917065