alisol C 23-acetate
PubChem CID: 14036813
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| Compound Synonyms | Alisol C monoacetate, Alisol C 23-acetate, 26575-93-9, 23-O-Acetylalisol C, Alisol C 23-monoacetate, Alisol C (23-acetate), TF3DV2XK24, [(1S,3R)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-3,16-dioxo-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] acetate, CHEMBL4441811, 23-Acetyl alisol C, (1S,3R)-1-((R)-3,3-Dimethyloxiran-2-yl)-3-((5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-3,16-dioxo-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta(a)phenanthren-17-yl)butyl acetate, (8alpha,9beta,11beta,14beta,23S,24R)-23-(Acetyloxy)-24,25-epoxy-11-hydroxydammar-13(17)-ene-3,16-dione, 8alpha,9beta,14beta-Dammar-13(17)-ene-3,16-dione, 24,25-epoxy-11beta,23-dihydroxy-, 23-acetate, (23S,24R)-, Dammar-13(17)-ene-3,16-dione, 23-(acetyloxy)-24,25-epoxy-11-hydroxy-, (8alpha,9beta,11beta,14beta,23S,24R)-, 23-O-Acetylalisol C, Alisol C monoacetate, UNII-TF3DV2XK24, CHEBI:228849, HY-N0856, MSK15436, BDBM50528893, MFCD23379923, AKOS030526757, CS-3652, AC-35112, DA-50328, MS-29789, 11beta-hydroxy-24,25-epoxy-3,16-oxo-protost-13(17)-en-23-yl acetate, Alisol C monoacetate23-O-Acetylalisol C, Alisol C 23-monoacetate, Alisol C (23-acetate), (1S,3R)-3-[(3aR,3bS,5aR,9aS,9bS,10S)-10-hydroxy-3a,3b,6,6,9a-pentamethyl-2,7-dioxo-3H,4H,5H,5aH,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-1-yl]-1-[(2R)-3,3-dimethyloxiran-2-yl]butyl acetate, (8.ALPHA.,9.BETA.,11.BETA.,14.BETA.,23S,24R)-23-(ACETYLOXY)-24,25-EPOXY-11-HYDROXYDAMMAR-13(17)-ENE-3,16-DIONE, 8.ALPHA.,9.BETA.,14.BETA.-DAMMAR-13(17)-ENE-3,16-DIONE, 24,25-EPOXY-11.BETA.,23-DIHYDROXY-, 23-ACETATE, (23S,24R)-, DAMMAR-13(17)-ENE-3,16-DIONE, 23-(ACETYLOXY)-24,25-EPOXY-11-HYDROXY-, (8.ALPHA.,9.BETA.,11.BETA.,14.BETA.,23S,24R)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 93.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CCC3C2CCC2C(CCCC4CC4)C(C)CC23)C1 |
| Np Classifier Class | Dammarane and Protostane triterpenoids, Fusidane triterpenoids |
| Deep Smiles | CC=O)O[C@H][C@H]OC3C)C))))C[C@H]C=CC[C@H]O)[C@@H][C@][C@]6CC9=O)))C))C)CC[C@@H][C@]6C)CCC=O)C6C)C)))))))))))))))C |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C2CCC2C(CCCC4CO4)C(O)CC23)C1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | Q96RI1 |
| Iupac Name | [(1S,3R)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-3,16-dioxo-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] acetate |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Target Id | NPT540 |
| Xlogp | 4.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H48O6 |
| Scaffold Graph Node Bond Level | O=C1CCC2C(CCC3C4CC(=O)C(CCCC5CO5)=C4CCC23)C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KOOCQNIPRJEMDH-QSKXMHMESA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.84375 |
| Logs | -5.152 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.857 |
| Synonyms | alisol c monoacetate |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, CC(C)=O, CC1(C)O[C@@H]1C, CC1=C(C)C(=O)CC1, CO |
| Compound Name | alisol C 23-acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 528.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 528.345 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 528.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -5.544526000000004 |
| Inchi | InChI=1S/C32H48O6/c1-17(14-22(37-18(2)33)27-29(5,6)38-27)25-19-15-20(34)26-30(7)12-11-24(36)28(3,4)23(30)10-13-31(26,8)32(19,9)16-21(25)35/h17,20,22-23,26-27,34H,10-16H2,1-9H3/t17-,20+,22+,23+,26+,27-,30+,31+,32+/m1/s1 |
| Smiles | C[C@H](C[C@@H]([C@@H]1C(O1)(C)C)OC(=O)C)C2=C3C[C@@H]([C@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@@]4([C@]3(CC2=O)C)C)(C)C)C)O |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Alisma Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Alisma Plantago (Plant) Rel Props:Reference:ISBN:9788172362089; ISBN:9788185042138 - 3. Outgoing r'ship
FOUND_INto/from Alisma Plantago-Aquatica (Plant) Rel Props:Source_db:npass_chem_all