23-Hydroxybetulin

Details

• Internal ID: 543faf1f-947e-4c3d-81b6-99800b37e0a8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-3a,8-bis(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
• SMILES (Canonical): CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)CO)O)C)CO
• SMILES (Isomeric): CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H]([C@@]([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)CO)O)C)CO
• InChI: InChI=1S/C30H50O3/c1-19(2)20-9-14-30(18-32)16-15-28(5)21(25(20)30)7-8-23-26(3)12-11-24(33)27(4,17-31)22(26)10-13-29(23,28)6/h20-25,31-33H,1,7-18H2,2-6H3/t20-,21+,22+,23+,24-,25+,26-,27-,28+,29+,30+/m0/s1
• InChI Key: PHMKDBZGQWXPAZ-MZFJGDBOSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₀O₃
• Molecular Weight: 458.70 g/mol
• Exact Mass: 458.37599545 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 7.60

Synonyms

• 84414-40-4
• (1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-3a,8-bis(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
• Sorbicortol II
• CHEMBL3815071
• AKOS040761030

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
CHEMBL233	P35372	Mu opioid receptor	93.86%	97.93%
CHEMBL218	P21554	Cannabinoid CB1 receptor	93.53%	96.61%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	91.14%	96.38%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	89.08%	87.16%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.95%	97.25%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	88.94%	92.86%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.97%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.37%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.28%	94.45%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.64%	92.94%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	86.25%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	85.86%	94.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.04%	97.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.96%	96.95%
CHEMBL4040	P28482	MAP kinase ERK2	84.93%	83.82%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.92%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.71%	95.50%
CHEMBL204	P00734	Thrombin	83.20%	96.01%
CHEMBL4482	O96013	Serine/threonine-protein kinase PAK 4	82.72%	95.42%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.27%	82.69%
CHEMBL2996	Q05655	Protein kinase C delta	82.09%	97.79%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.47%	93.04%
CHEMBL259	P32245	Melanocortin receptor 4	80.20%	95.38%

Plants that contains it

• Barbarea verna
• Chaenomeles sinensis
• Chenopodium foliosum
• Orthocaulis attenuatus
• Scabiosa pyrenaica
• Sorbus decora

Cross-Links

• PubChem: 14605681
• NPASS: NPC278091
• ChEMBL: CHEMBL3815071
• LOTUS: LTS0039374
• wikiData: Q105209094