CID 14021529

Details

• Internal ID: 001280c9-7789-4052-9c0e-9e7aafd4af72
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (5R,9R,10R,13S,14S,17S)-17-[(2S,4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
• SMILES (Canonical): CC(CC(C1C(O1)(C)C)O)C2CCC3(C2(CCC4C3=CCC5C4(CCC(=O)C5(C)C)C)C)C
• SMILES (Isomeric): C[C@@H](C[C@H]([C@H]1C(O1)(C)C)O)[C@@H]2CC[C@]3([C@]2(CC[C@H]4C3=CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C
• InChI: InChI=1S/C30H48O3/c1-18(17-22(31)25-27(4,5)33-25)19-11-15-30(8)21-9-10-23-26(2,3)24(32)13-14-28(23,6)20(21)12-16-29(19,30)7/h9,18-20,22-23,25,31H,10-17H2,1-8H3/t18-,19-,20-,22+,23-,25-,28+,29-,30+/m0/s1
• InChI Key: GKQMMZUXYRXFOH-QBLSGNHRSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₈O₃
• Molecular Weight: 456.70 g/mol
• Exact Mass: 456.36034539 g/mol
• Topological Polar Surface Area (TPSA): 49.80 Ų
• XlogP: 6.40

Synonyms

• 115404-57-4
• (5R,9R,10R,13S,14S,17S)-17-[(2S,4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
• Lanost-7-en-3-one, 24,25-epoxy-23-hydroxy-, (13alpha,14beta,17alpha,20S,23R,24S)-
• HY-N3188
• AKOS040744637
• CID 14021529
• FS-10176
• CS-0023535
• (13,14,17,20S,23R,24S)-24,25-Epoxy-23-hydroxylanost-7-en-3-one

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	96.07%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.95%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.21%	97.25%
CHEMBL2581	P07339	Cathepsin D	93.35%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.13%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	89.59%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.28%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.91%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.33%	90.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.23%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.37%	94.45%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	82.00%	85.11%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.28%	93.56%

Plants that contains it

• Aglaia leucophylla
• Aglaia rubiginosa
• Ailanthus altissima
• Boronia alata
• Boronia inornata
• Castela polyandra
• Cedrela fissilis
• Dysoxylum beddomei
• Dysoxylum variabile
• Eurycoma longifolia
• Luvunga sarmentosa
• Phellodendron amurense
• Phellodendron chinense
• Toona ciliata
• Trichilia schomburgkii
• Turraea nilotica

Cross-Links

• PubChem: 14021529
• LOTUS: LTS0248938
• wikiData: Q105010210