Melianone

Details

• Internal ID: c76c59fa-5b49-49a8-a841-a5ddee2f4eae
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 17-[5-(3,3-dimethyloxiran-2-yl)-2-hydroxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
• SMILES (Canonical): CC1(C2CC=C3C(C2(CCC1=O)C)CCC4(C3(CCC4C5CC(OC5O)C6C(O6)(C)C)C)C)C
• SMILES (Isomeric): CC1(C2CC=C3C(C2(CCC1=O)C)CCC4(C3(CCC4C5CC(OC5O)C6C(O6)(C)C)C)C)C
• InChI: InChI=1S/C30H46O4/c1-26(2)22-9-8-20-19(28(22,5)13-12-23(26)31)11-15-29(6)18(10-14-30(20,29)7)17-16-21(33-25(17)32)24-27(3,4)34-24/h8,17-19,21-22,24-25,32H,9-16H2,1-7H3
• InChI Key: ZWXPNDUTGNVQEU-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₆O₄
• Molecular Weight: 470.70 g/mol
• Exact Mass: 470.33960994 g/mol
• Topological Polar Surface Area (TPSA): 59.10 Ų
• XlogP: 5.70

Synonyms

• 6553-27-1
• 17-[5-(3,3-dimethyloxiran-2-yl)-2-hydroxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
• NSC302037
• 24,25-Epoxyflindissone
• Flindissone, 24,25-epoxy-
• NSC 302037
• NSC-302037
• 21,23:24,25-Diepoxy-21-hydroxylanost-7-en-3-one (13alpha,14beta,17alpha,20S,21R,23R,24R)-
• Lanost-7-en-3-one, 21,23:24,25-diepoxy-21-hydroxy-, (13alpha,14beta,17alpha,20S,21R,23R,24R)-

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	95.59%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.71%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.84%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.81%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.78%	97.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.80%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.39%	99.23%
CHEMBL226	P30542	Adenosine A1 receptor	84.13%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.97%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	83.16%	90.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.57%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.58%	86.33%
CHEMBL1871	P10275	Androgen Receptor	81.09%	96.43%

Plants that contains it

• Azadirachta indica
• Dysoxylum beddomei
• Entandrophragma caudatum
• Eurycoma longifolia
• Heynea trijuga
• Luvunga sarmentosa
• Melia azedarach
• Phellodendron chinense
• Raulinoa echinata
• Trichilia hirta
• Trichilia reticulata

Cross-Links

• PubChem: 99981
• LOTUS: LTS0039575
• wikiData: Q104202880