Monoginol A

Details

• Internal ID: c7a3b503-c780-4f63-a4b6-ae9cdb282e13
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 1-(2-hydroxypropan-2-yl)-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
• SMILES (Canonical): CC1(C2CCC3(C(C2(CCC1O)C)CCC4C3(CCC5(C4C(CC5)C(C)(C)O)C)C)C)C
• SMILES (Isomeric): CC1(C2CCC3(C(C2(CCC1O)C)CCC4C3(CCC5(C4C(CC5)C(C)(C)O)C)C)C)C
• InChI: InChI=1S/C30H52O2/c1-25(2)21-12-16-30(8)22(28(21,6)15-13-23(25)31)10-9-20-24-19(26(3,4)32)11-14-27(24,5)17-18-29(20,30)7/h19-24,31-32H,9-18H2,1-8H3
• InChI Key: YDNYDUBBAZTLTQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₂O₂
• Molecular Weight: 444.70 g/mol
• Exact Mass: 444.396730897 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 8.40

Synonyms

• 7788-20-7

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	95.16%	97.25%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.50%	92.94%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.44%	94.45%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.74%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.69%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.45%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.23%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.70%	96.09%
CHEMBL2996	Q05655	Protein kinase C delta	85.54%	97.79%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.31%	96.61%
CHEMBL2581	P07339	Cathepsin D	84.69%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	83.23%	94.75%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	83.12%	90.93%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	81.01%	91.03%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	80.71%	100.00%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	80.14%	94.01%

Plants that contains it

• Betula ermanii
• Betula maximowicziana
• Betula pendula subsp. pendula
• Camellia japonica
• Ceriops decandra
• Conchocarpus coeruleus
• Englerophytum magalismontanum
• Grewia bilamellata
• Maclura pomifera
• Pleurostylia opposita
• Relhania calycina
• Salacia chinensis
• Salvia montbretii

Cross-Links

• PubChem: 15560607
• LOTUS: LTS0231487
• wikiData: Q104201594