Tetrahydroisocucurbitacin I

Details

• Internal ID: 7f7eac5d-639c-4208-8853-6b5cf44885b7
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cucurbitacins
• IUPAC Name: (3S,8S,9R,10R,13R,14S,16R,17R)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-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)CCC(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)CCC(C)(C)O)O)O
• InChI: InChI=1S/C30H46O7/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/h9,17,19-20,23-24,32,35-37H,10-15H2,1-8H3/t17-,19-,20+,23+,24-,27+,28-,29+,30+/m1/s1
• InChI Key: YQLCUPUXBKOMCZ-PYZGANRSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₆O₇
• Molecular Weight: 518.70 g/mol
• Exact Mass: 518.32435380 g/mol
• Topological Polar Surface Area (TPSA): 132.00 Ų
• XlogP: 2.00

Synonyms

• 3877-89-2
• (3S,8S,9R,10R,13R,14S,16R,17R)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-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
• 19-Norlanost-5-ene-2,11,22-trione, 3,16,20,25-tetrahydroxy-9-methyl-, (3alpha,9beta,10alpha,16alpha)-
• SCHEMBL10307339
• DTXSID601130995
• (3alpha,9beta,10alpha,16alpha)-3,16,20,25-Tetrahydroxy-9-methyl-19-norlanost-5-ene-2,11,22-trione

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.65%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.59%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.07%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.69%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.37%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.00%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.43%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.06%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.30%	85.14%
CHEMBL4208	P20618	Proteasome component C5	85.15%	90.00%
CHEMBL2996	Q05655	Protein kinase C delta	83.99%	97.79%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.99%	96.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.26%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.03%	91.07%

Plants that contains it

• Cucumis melo
• Dendrosicyos socotrana

Cross-Links

• PubChem: 68103146
• LOTUS: LTS0203425
• wikiData: Q104400712