Momordicine I

Details

• Internal ID: d854ee1f-bfd5-4634-b1e1-6321f502495b
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cucurbitacins
• IUPAC Name: (3S,7S,8S,9R,10R,13R,14S,17R)-3,7-dihydroxy-17-[(2R,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-4,4,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-9-carbaldehyde
• SMILES (Canonical): CC(CC(C=C(C)C)O)C1CCC2(C1(CCC3(C2C(C=C4C3CCC(C4(C)C)O)O)C=O)C)C
• SMILES (Isomeric): C[C@H](C[C@H](C=C(C)C)O)[C@H]1CC[C@@]2([C@@]1(CC[C@@]3([C@H]2[C@H](C=C4[C@H]3CC[C@@H](C4(C)C)O)O)C=O)C)C
• InChI: InChI=1S/C30H48O4/c1-18(2)14-20(32)15-19(3)21-10-11-29(7)26-24(33)16-23-22(8-9-25(34)27(23,4)5)30(26,17-31)13-12-28(21,29)6/h14,16-17,19-22,24-26,32-34H,8-13,15H2,1-7H3/t19-,20+,21-,22-,24+,25+,26+,28-,29+,30-/m1/s1
• InChI Key: QBXNBPFTVLJTMK-MKVXWLNSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₈O₄
• Molecular Weight: 472.70 g/mol
• Exact Mass: 472.35526001 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 5.30

Synonyms

• Momordicin I
• 91590-76-0
• 19-Norlanosta-5,24-diene-9-carboxaldehyde, 3,7,23-trihydroxy-, (3beta,7beta,9beta,10alpha,24R)-
• DTXSID501019962
• AKOS040760564
• HY-122949
• CS-0090639

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.19%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.10%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.03%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	93.53%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.75%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.00%	97.25%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.46%	100.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.10%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.21%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.78%	95.89%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.27%	93.00%
CHEMBL1907	P15144	Aminopeptidase N	81.89%	93.31%
CHEMBL2179	P04062	Beta-glucocerebrosidase	80.74%	85.31%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.06%	94.45%

Plants that contains it

• Momordica charantia

Cross-Links

• PubChem: 124506214
• LOTUS: LTS0201837
• wikiData: Q105218077