hexanorcucurbitacin D

Details

• Internal ID: 62466aac-2faa-49fd-8d1a-e5ca63c78419
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids > 20-oxosteroids
• IUPAC Name: (2S,8S,9R,10R,13R,14S,16R,17R)-17-acetyl-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): CC(=O)C1C(CC2(C1(CC(=O)C3(C2CC=C4C3CC(C(=O)C4(C)C)O)C)C)C)O
• SMILES (Isomeric): CC(=O)[C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H](C(=O)C4(C)C)O)C)C)C)O
• InChI: InChI=1S/C24H34O5/c1-12(25)19-16(27)10-22(4)17-8-7-13-14(9-15(26)20(29)21(13,2)3)24(17,6)18(28)11-23(19,22)5/h7,14-17,19,26-27H,8-11H2,1-6H3/t14-,15+,16-,17+,19+,22+,23-,24+/m1/s1
• InChI Key: DBGQLXXAKKEGFX-KFUQAJKQSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₄O₅
• Molecular Weight: 402.50 g/mol
• Exact Mass: 402.24062418 g/mol
• Topological Polar Surface Area (TPSA): 91.70 Ų
• XlogP: 2.00

Synonyms

• 29065-05-2
• (2S,8S,9R,10R,13R,14S,16R,17R)-17-acetyl-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
• CHEMBL550975

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	96.65%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.29%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.24%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.98%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.78%	85.14%
CHEMBL2581	P07339	Cathepsin D	88.73%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.38%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	85.98%	91.19%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.17%	99.23%
CHEMBL4208	P20618	Proteasome component C5	84.79%	90.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.50%	100.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.50%	95.50%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.75%	82.69%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	81.70%	85.30%
CHEMBL221	P23219	Cyclooxygenase-1	81.36%	90.17%

Plants that contains it

• Begonia parviflora
• Bryonia cretica
• Cucumis melo
• Neoalsomitra clavigera

Cross-Links

• PubChem: 45272227
• LOTUS: LTS0153385
• wikiData: Q104392722