23-Hydroxybetulin

Details

Top
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

Top
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

Top
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

Top
2D Structure of 23-Hydroxybetulin

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

Top

Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
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

Top
Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Barbarea verna
Chaenomeles sinensis
Chenopodium foliosum
Orthocaulis attenuatus
Scabiosa pyrenaica
Sorbus decora

Cross-Links

Top
PubChem 14605681
NPASS NPC278091
ChEMBL CHEMBL3815071
LOTUS LTS0039374
wikiData Q105209094