Charantadiol A

Details

• Internal ID: bdb76d18-6302-4fa3-b019-82f86cf6dfe0
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cucurbitacins
• IUPAC Name: (1R,4S,5S,8R,9R,12S,13S,16S,19R)-5,9,17,17-tetramethyl-8-[(2R,4E)-6-methylhepta-4,6-dien-2-yl]-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-ene-16,19-diol
• SMILES (Canonical): CC(CC=CC(=C)C)C1CCC2(C1(CCC34C2C=CC5(C3CCC(C5(C)C)O)OC4O)C)C
• SMILES (Isomeric): C[C@H](C/C=C/C(=C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2C=C[C@]5([C@H]3CC[C@@H](C5(C)C)O)O[C@H]4O)C)C
• InChI: InChI=1S/C30H46O3/c1-19(2)9-8-10-20(3)21-13-15-28(7)22-14-16-30-23(11-12-24(31)26(30,4)5)29(22,25(32)33-30)18-17-27(21,28)6/h8-9,14,16,20-25,31-32H,1,10-13,15,17-18H2,2-7H3/b9-8+/t20-,21-,22+,23+,24+,25-,27-,28+,29+,30-/m1/s1
• InChI Key: SOYAGUJRHLJJFJ-FBEBMSKOSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₆O₃
• Molecular Weight: 454.70 g/mol
• Exact Mass: 454.34469533 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 7.40

Synonyms

• 1220890-23-2
• CHEMBL3264664
• AKOS040760321

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	98.46%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.83%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.75%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.81%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	90.35%	90.17%
CHEMBL2581	P07339	Cathepsin D	88.50%	98.95%
CHEMBL325	Q13547	Histone deacetylase 1	87.51%	95.92%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	86.61%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.71%	97.09%
CHEMBL3837	P07711	Cathepsin L	85.59%	96.61%
CHEMBL1951	P21397	Monoamine oxidase A	85.09%	91.49%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.99%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.53%	100.00%
CHEMBL3922	P50579	Methionine aminopeptidase 2	83.51%	97.28%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.68%	91.07%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.35%	95.56%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.49%	96.61%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.75%	86.33%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.60%	97.50%

Plants that contains it

• Momordica charantia

Cross-Links

• PubChem: 90677199
• LOTUS: LTS0191984
• wikiData: Q105257286