23-Hydroxybetulin
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 |
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 |
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 |

Target | Value | Probability (raw) | Probability (%) |
---|---|---|---|
No predicted properties yet! |
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% |
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.
To see more specific details click the taxa you are interested in.
Barbarea verna |
Chaenomeles sinensis |
Chenopodium foliosum |
Orthocaulis attenuatus |
Scabiosa pyrenaica |
Sorbus decora |
PubChem | 14605681 |
NPASS | NPC278091 |
ChEMBL | CHEMBL3815071 |
LOTUS | LTS0039374 |
wikiData | Q105209094 |