Acetoxolone
PubChem CID: 94320
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| Compound Synonyms | Acetoxolone, Acetylglycyrrhetinic acid, Glycyrrhetinyl acetate, Acetylglycyrrhetic acid, Glycyrrhetic acid acetate, Glycyrrhetinic acid acetate, 6277-14-1, (3beta,20beta)-3-Acetoxy-11-oxoolean-12-en-29-oic acid, Uralenic acid, acetate, EINECS 228-475-1, UNII-CWW961Q19K, NSC 35349, NSC-35349, 3-Acetyl-18-beta-glycyrrhetinic acid, DGS 0110A, DGS-0110A, ACETOXOLONE [MI], ACETOXOLONE [WHO-DD], CHEMBL207413, CWW961Q19K, (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid, CHEBI:81306, (3-beta,20-beta)-3-(Acetyloxy)-11-oxo-olean-12-en-29-oic acid, NSC35349, Olean-12-en-29-oic acid, 3-(acetyloxy)-11-oxo-, (3-beta,20-beta)-, 3-O-ACETYL-18.BETA.-GLYCYRRHETIC ACID, 3.BETA.-HYDROXY-11-OXOOLEAN-12-EN-30-OIC ACID ACETATE, (3.BETA.,20.BETA.)-3-(ACETYLOXY)-11-OXOOLEAN-12-EN-29-OIC ACID, OLEAN-12-EN-29-OIC ACID, 3-(ACETYLOXY)-11-OXO-, (3.BETA.,20.BETA.)-, acetylglycyrrhetate, SCHEMBL135617, FTQDJVZNPJRVPG-XWEVEMRCSA-N, DTXSID801031583, BDBM50188385, AKOS016036176, Olean-12-en-30-oic acid, 3-beta-hydroxy-11-oxo-, acetate (7CI,8CI), DB13640, 3-O-ACETYL-18BETA-GLYCYRRHETIC ACID, 3-(Acetyloxy)-11-oxoolean-12-en-29-Oate, C17734, Q4673282, 3BETA-HYDROXY-11-OXOOLEAN-12-EN-30-OIC ACID ACETATE, Olean-12-en-30-oic acid, 3-.beta.-hydroxy-11-oxo-, acetate, Olean-12-en-30-oic acid, 3-beta-hydroxy-11-oxo-, acetate, (3beta,18beta,20beta)-3-(Acetyloxy)-11-oxo-olean-12-en-29-oic acid, (3BETA,20BETA)-3-(ACETYLOXY)-11-OXOOLEAN-12-EN-29-OIC ACID, OLEAN-12-EN-29-OIC ACID, 3-(ACETYLOXY)-11-OXO-, (3BETA,20BETA)-, (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-acetoxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid, (2S,4aS,6aS,6bR,8aR,10S,12aS,12bR,14bR)-10-acetoxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid, 10-(Acetyloxy)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylate, 10-acetyloxy-2,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid, 228-475-1 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 80.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2C3CCCCC3CCC2C2CCC3CCCCC3C12 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | CC=O)O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6C=O)C=C[C@@]6C)CC[C@@][C@H]6C[C@]C)CC6))C=O)O)))))C)))))))))C)))))C |
| Heavy Atom Count | 37.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2C3CCCCC3CCC2C2CCC3CCCCC3C12 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | P28845, P14061, P80365, P37059, O00748, P23141 |
| Iupac Name | (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Target Id | NPT1137, NPT1587, NPT1138, NPT1588, NPT203, NPT166 |
| Xlogp | 7.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H48O5 |
| Scaffold Graph Node Bond Level | O=C1C=C2C3CCCCC3CCC2C2CCC3CCCCC3C12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FTQDJVZNPJRVPG-XWEVEMRCSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.84375 |
| Logs | -5.487 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.597 |
| Synonyms | 3-acetyl-glycyrrhetic-acid |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)O, CC(=O)OC, CC(C)=CC(C)=O |
| Compound Name | Acetoxolone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 512.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 512.35 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 512.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -6.645032200000003 |
| Inchi | InChI=1S/C32H48O5/c1-19(33)37-24-10-11-30(6)23(27(24,2)3)9-12-32(8)25(30)22(34)17-20-21-18-29(5,26(35)36)14-13-28(21,4)15-16-31(20,32)7/h17,21,23-25H,9-16,18H2,1-8H3,(H,35,36)/t21-,23-,24-,25+,28+,29-,30-,31+,32+/m0/s1 |
| Smiles | CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2C(=O)C=C4[C@]3(CC[C@@]5([C@H]4C[C@@](CC5)(C)C(=O)O)C)C)C)C |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
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