Artesunate
PubChem CID: 6917864
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| Compound Synonyms | Artesunate, Artesunic acid, Arsumax, 88495-63-0, Plasmotrin, Qinghaozhi, Saphnate, Artesunato, Artesunatum, Arinate, Dihydroqinghasu hemsuccinate, Zysunate, Arsuamoon, Asumax, Gsunate Forte, Artesunata, Cosinate, Armax 200, CHEBI:63918, WR 256283, Dihydroqinghaosu hemisuccinate, UNII-60W3249T9M, HSDB 7458, LJPC-0118, .alpha.-artesunic acid, Quinghaosu reduced succinate ester, Succinyl dihydroartemisinin, Artesunatum [INN-Latin], Dihydroartemisinine-12alpha-succinate, Artesunato [INN-Spanish], 60W3249T9M, NSC-712571, DTXSID3042681, Butanedioic acid, 1-[(3R,5aS,6R,8aS,9R,10S,12R,12aR)-decahydro-3,6,9-trimethyl-3,12-epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin-10-yl] ester, Artesunatum (INN-Latin), Artesunato (INN-Spanish), ARTESUNATE (MART.), ARTESUNATE [MART.], ARTESUNATE (USP-RS), ARTESUNATE [USP-RS], (3R,5aS,6R,8aS,9R,10S,12R,12aR)-Decahydro-3,6,9-trimethyl-3,12-epoxy-12H-pyrano(4,3-j)-1,2-benzodioxepin-10-ol, hydrogen succinate, Plasmotrim, Artesunate [USAN], 3R,5AS,6R,8AS,9R,10S,12R,12AR)-3,6,9-TRIMETHYLDECAHYDRO-3,12-EPOXY-12H-PYRANO(4,3-J)-1,2-BENZODIOXEPIN-10-YL HYDROGEN BUTANEDIOATE, 4-OXO-4-(3R,5AS,6R,8AS,9R,10S,12R,12AR)-3,6,9-TRIMETHYLDECAHYDRO-3,12-EPOXYPYRANO(4,3-J)-1,2-BENZODIOXEPIN-10-YL HYDROGEN BUTANEDIOATE, 4-oxo-4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoic acid, 4-oxo-4-{[(3R,5aS,6R,8aS,9R,10S,12R,12aR)-3,6,9-trimethyldecahydro-3,12-epoxypyrano[4,3-j][1,2]benzodioxepin-10-yl]oxy}butanoic acid, Artesunate [INN], Butanedioic acid, mono((3R,5aS,6R,8aS,9R,10S,12R,12aR)-decahydro-3,6,9-trimethyl-3,12-epoxy-12H-pyrano(4,3-j)-1,2-benzodioxepin-10-yl) ester, DTXCID20819893, Artsuna, Nuartez, Artesunate [USAN:INN:BAN], D95, Artesunate (Standard), ARTESUNATE [MI], ARTESUNATE [HSDB], ARTESUNATE [VANDF], ARTESUNATE [WHO-DD], ARTESUNATE [WHO-IP], MLS006011590, CHEMBL361497, GTPL9956, ARTESUNATE [ORANGE BOOK], SCHEMBL14552891, HY-N0193R, P01BE03, FIHJKUPKCHIPAT-AHIGJZGOSA-N, ARTESUNATUM [WHO-IP LATIN], 4-Oxo-4-(((3R,5aS,6R,8aS,9R,10S,12R,12aR)-3,6,9-trimethyldecahydro-3,12-epoxypyrano(4,3-j)-1,2-benzodioxepin-10-yl hydrogen butanedioate, HY-N0193, STR09744, BDBM50248021, AKOS037515734, CS-8151, DB09274, FA17994, NCGC00164600-10, NCGC00164600-15, 4-oxo-4-(((3R,5aS,6R,8aS,9R,10S,12R,12aR)-3,6,9-trimethyldecahydro-3H-3,12-epoxy[1,2]dioxepino[4,3-i]isochromen-10-yl)oxy)butanoic acid, Butanedioic acid, mono((5aS,6R,8aS,9R,10S,12R,12aR)-decahydro-3,6,9-trimethyl-3,12-epoxy-12H-pyrano(4,3-j)-1,2-benzodioxepin-10-yl) ester, SMR002499399, WR-256283, NS00099352, DIHYDROARTEMISININE-12.ALPHA.-SUCCINATE, EN300-6482026, Q707939, BRD-K54634444-001-05-9, WR-256283, ART, Armax 200, SM-804, HSDB-7458, 4-oxo-4-{[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0?,(1)(3).0?,(1)(3)]hexadecan-10-yl]oxy}butanoic acid, 4-oxo-4-{[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^{4,13}.0^{8,13}]hexadecan-10-yl]oxy}butanoic acid, Butanedioic acid mono(3R,5?S,6R,8?S,9R,10S,12R,12?R)-decahydro-3,6 ,9-trimethyl-3,12-epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin-10-yl] ester, Artesunic acid, BUTANEDIOIC ACID, MONO(DECAHYDRO-3,6,9-TRIMETHYL-3,12-EPOXY-12H-PYRANO(4,3-J)-1,2-BENZODIOXEPIN-10-YL) ESTER, (3R-(3.ALPHA.,5A.BETA.,6.BETA.,8A.BETA.,9.ALPHA.,10.BETA.,12.BETA.,12AR*))-, BUTANEDIOIC ACID, MONO(DECAHYDRO-3,6,9-TRIMETHYL-3,12-EPOXY-12H-PYRANO(4,3-J)-1,2-BENZODIOXEPIN-10-YL) ESTER, (3R-(3alpha,5Abeta,6beta,8Abeta,9alpha,10beta,12beta,12AR*))- |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 623.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 4-oxo-4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoic acid |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Xlogp | 2.5 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Molecular Formula | C19H28O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FIHJKUPKCHIPAT-AHIGJZGOSA-N |
| Fcsp3 | 0.8947368421052632 |
| Logs | -4.001 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.862 |
| Synonyms | Artesunato, Artesunatum, Artesunic acid, AS, Butanedioic acid, 1-[(3R,5as,6R,8as,9R,10S,12R,12ar)-decahydro-3,6,9-trimethyl-3,12-epoxy-12H-pyrano[4,3-J]-1,2-benzodioxepin-10-yl] ester, Dihydroqinghasu hemsuccinate, Butanedioate, 1-[(3R,5as,6R,8as,9R,10S,12R,12ar)-decahydro-3,6,9-trimethyl-3,12-epoxy-12H-pyrano[4,3-J]-1,2-benzodioxepin-10-yl] ester, Dihydroqinghasu hemsuccinic acid, Malartin, Dihydroartemisinine-12-alpha-succinate, Dihydroartemisinin, succinyl, Succinyl dihydroartemisinin, Malacef, Sodium artesunate, Dihydroartemisinine 12 alpha succinate |
| Compound Name | Artesunate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 384.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 384.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 384.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Esol | -3.0778350000000008 |
| Inchi | InChI=1S/C19H28O8/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21)/t10-,11-,12+,13+,16-,17-,18-,19-/m1/s1 |
| Smiles | C[C@@H]1CC[C@H]2[C@H]([C@@H](O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)OC(=O)CCC(=O)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Artemisinins |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Annua (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Artemisia Apiacea (Plant) Rel Props:Source_db:cmaup_ingredients