23-Hydroxybetulinic acid
PubChem CID: 21672692
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| Compound Synonyms | 23-hydroxybetulinic acid, 85999-40-2, Anemosapogenin, CHEBI:69580, (1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-9-hydroxy-8-(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]chrysene-3a-carboxylic acid, 23-Hydroxybetulinicacid, Anemosapoginin, Lup-20(29)-en-28-oic acid, 3,23-dihydroxy-, (3ss,4a)-, Anemosapogenin (7CI), 3aH-Cyclopenta[a]chrysene, lup-20(29)-en-28-oic acid deriv., (3ss,4a)-3,23-Dihydroxylup-20(29)-en-28-oic acid, 23-Hydroxybetulinic acid, 3ss,23-Dihydroxylup-20(29)-en-28-oic acid, 23-hydroxy betulic acid, 3,23-dihydroxy-20(29)-lupen-28-oic acid, CHEMBL251308, 23-Hydroxybetulinic Acid, 25, BDBM23209, HY-N0566R, HXWLKAXCQLXHML-WGOZWDAUSA-N, HY-N0566, 23-Hydroxybetulinic acid (Standard), s9009, AKOS032944876, CCG-269469, CS-5686, FH65758, 23-hydroxy butulinic acid (23-HBA)?, AC-35126, MS-28759, 23-Hydroxybetulinic acid, >=98% (HPLC), H1742, F16085, Q27137923, (1R,2R,5S,8R,9R,10R,13R,14R,17S,18R,19R)-17-hydroxy-18-(hydroxymethyl)-1,2,14,18-tetramethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane-5-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 883.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Uniprot Id | n.a., P00489, O00748, P23141 |
| Iupac Name | (1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-9-hydroxy-8-(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]chrysene-3a-carboxylic acid |
| Prediction Hob | 1.0 |
| Target Id | NPT203, NPT166 |
| Xlogp | 7.5 |
| Molecular Formula | C30H48O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HXWLKAXCQLXHML-WGOZWDAUSA-N |
| Fcsp3 | 0.9 |
| Logs | -4.009 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.3 |
| Compound Name | 23-Hydroxybetulinic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 472.355 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.355 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 472.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.323002000000002 |
| Inchi | InChI=1S/C30H48O4/c1-18(2)19-9-14-30(25(33)34)16-15-28(5)20(24(19)30)7-8-22-26(3)12-11-23(32)27(4,17-31)21(26)10-13-29(22,28)6/h19-24,31-32H,1,7-17H2,2-6H3,(H,33,34)/t19-,20+,21+,22+,23-,24+,26-,27-,28+,29+,30-/m0/s1 |
| Smiles | 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)C(=O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Paeonia Lactiflora (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Paeonia Rockii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Pulsatilla Cernua (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Pulsatilla Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all