Mogrol

Details

• Internal ID: cd013eb0-fbcd-4509-9160-2d293bd0d61e
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cucurbitacins
• IUPAC Name: (3S,8S,9R,10R,11R,13R,14S,17R)-17-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
• SMILES (Canonical): CC(CCC(C(C)(C)O)O)C1CCC2(C1(CC(C3(C2CC=C4C3CCC(C4(C)C)O)C)O)C)C
• SMILES (Isomeric): C[C@H](CC[C@H](C(C)(C)O)O)[C@H]1CC[C@@]2([C@@]1(C[C@H]([C@@]3([C@H]2CC=C4[C@H]3CC[C@@H](C4(C)C)O)C)O)C)C
• InChI: InChI=1S/C30H52O4/c1-18(9-13-24(32)27(4,5)34)19-15-16-28(6)22-12-10-20-21(11-14-23(31)26(20,2)3)30(22,8)25(33)17-29(19,28)7/h10,18-19,21-25,31-34H,9,11-17H2,1-8H3/t18-,19-,21-,22+,23+,24-,25-,28+,29-,30+/m1/s1
• InChI Key: JLYBBRAAICDTIS-AYEHCKLZSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₂O₄
• Molecular Weight: 476.70 g/mol
• Exact Mass: 476.38656014 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: 5.40

Synonyms

• 88930-15-8
• (10alpha,24R)-9beta-Methyl-19-norlanosta-5-ene-3beta,11alpha,24,25-tetrol
• (3S,8S,9R,10R,11R,13R,14S,17R)-17-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
• CHEMBL1829226
• SCHEMBL12857257
• CHEBI:138974
• JLYBBRAAICDTIS-AYEHCKLZSA-N
• HY-N2312
• BDBM50537682
• AKOS030631735
• CS-6010
• AC-34411
• MS-28848
• (23R)-cucurbit-5-ene-3beta,11alpha,23,25-tetraol
• (24R)-cucurbit-5-ene-3beta,11alpha,24,25-tetraol
• (1S,4R,9beta,11alpha,24R)-9,10,14-trimethyl-4,9-cyclo-9,10-secocholest-5-ene-1,11,24,25-tetrol

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	98.20%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.74%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.85%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.81%	91.11%
CHEMBL218	P21554	Cannabinoid CB1 receptor	93.10%	96.61%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	89.16%	94.78%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.93%	97.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.93%	93.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.44%	94.45%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.93%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.31%	95.89%
CHEMBL1907	P15144	Aminopeptidase N	83.94%	93.31%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.91%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.54%	82.69%
CHEMBL1977	P11473	Vitamin D receptor	82.29%	99.43%
CHEMBL1871	P10275	Androgen Receptor	82.11%	96.43%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.91%	95.89%
CHEMBL2094135	Q96BI3	Gamma-secretase	81.38%	98.05%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	81.38%	95.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.33%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.82%	95.56%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.73%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	80.56%	97.79%
CHEMBL5028	O14672	ADAM10	80.48%	97.50%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.48%	97.29%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	80.16%	90.24%

Plants that contains it

• Siraitia grosvenorii

Cross-Links

• PubChem: 14525327
• LOTUS: LTS0045719
• wikiData: Q74417578