3-Epi-Isocucurbitacin D

Details

• Internal ID: 0ed8120e-5e9b-4c79-83f4-427eb70ca79b
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cucurbitacins
• IUPAC Name: (3R,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-3,16-dihydroxy-4,4,9,13,14-pentamethyl-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-2,11-dione
• SMILES (Canonical): CC1(C(C(=O)CC2C1=CCC3C2(C(=O)CC4(C3(CC(C4C(C)(C(=O)C=CC(C)(C)O)O)O)C)C)C)O)C
• SMILES (Isomeric): C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3CC(=O)[C@@H](C4(C)C)O)C)C)[C@](C)(C(=O)/C=C/C(C)(C)O)O)O
• 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/h9,11-12,17,19-20,23-24,32,35-37H,10,13-15H2,1-8H3/b12-11+/t17-,19-,20+,23+,24+,27+,28-,29+,30+/m1/s1
• InChI Key: ALPSEMFPAVSKJO-WCGKEEAASA-N
• Popularity: 2 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: 1.90

Synonyms

• CHEMBL2022241
• SCHEMBL10307338

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	95.76%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.29%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.41%	97.25%
CHEMBL1902	P62942	FK506-binding protein 1A	91.23%	97.05%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.80%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.88%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.54%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.20%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.55%	85.14%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.65%	89.34%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.50%	91.07%
CHEMBL4208	P20618	Proteasome component C5	83.85%	90.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.94%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.53%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	81.57%	90.17%
CHEMBL1937	Q92769	Histone deacetylase 2	80.56%	94.75%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.43%	96.95%
CHEMBL4829	O00763	Acetyl-CoA carboxylase 2	80.39%	98.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.00%	89.00%

Plants that contains it

• Bryonia cretica
• Phormium tenax
• Physocarpus opulifolius

Cross-Links

• PubChem: 57384018
• LOTUS: LTS0135087
• wikiData: Q104914278