17-(2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione

Details

• Internal ID: b525a76c-641a-46bf-857f-e088e0238255
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cucurbitacins
• IUPAC Name: 17-(2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
• SMILES (Canonical): CC1(C2=CCC3C4(CC(C(C4(CC(=O)C3(C2CC(C1=O)O)C)C)C(C)(C(=O)C=CC(C)(C)O)O)O)C)C
• SMILES (Isomeric): CC1(C2=CCC3C4(CC(C(C4(CC(=O)C3(C2CC(C1=O)O)C)C)C(C)(C(=O)C=CC(C)(C)O)O)O)C)C
• InChI: InChI=1S/C30H44O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-12,17-20,23,31-32,36-37H,10,13-15H2,1-8H3
• InChI Key: SRPHMISUTWFFKJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₄O₇
• Molecular Weight: 516.70 g/mol
• Exact Mass: 516.30870374 g/mol
• Topological Polar Surface Area (TPSA): 132.00 Ų
• XlogP: 2.10

Synonyms

• Neuro_000157
• 17-(2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
• FT-0698358
• B0005-464521

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	95.85%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.43%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.94%	94.45%
CHEMBL2581	P07339	Cathepsin D	90.78%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.57%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.40%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.17%	96.09%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	88.12%	87.67%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.15%	85.14%
CHEMBL1902	P62942	FK506-binding protein 1A	84.91%	97.05%
CHEMBL221	P23219	Cyclooxygenase-1	84.41%	90.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.37%	89.34%
CHEMBL340	P08684	Cytochrome P450 3A4	84.03%	91.19%
CHEMBL4208	P20618	Proteasome component C5	83.72%	90.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.70%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.54%	96.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.45%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.00%	89.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.34%	91.07%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.30%	99.23%

Plants that contains it

• Begonia heracleifolia
• Bryonia cretica
• Cucurbita foetidissima
• Cucurbita pepo
• Ecballium elaterium
• Elaeocarpus chinensis
• Elaeocarpus hainanensis
• Luffa operculata
• Physocarpus opulifolius
• Purshia tridentata
• Sloanea zuliaensis
• Trichosanthes kirilowii

Cross-Links

• PubChem: 2886
• LOTUS: LTS0030421
• wikiData: Q105259345