Artemisinin
PubChem CID: 68827
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| Compound Synonyms | artemisinin, Qinghaosu, 63968-64-9, Huanghuahaosu, Artemisinine, Artemisine, (+)-Artemisinin, Artemisinina, Artemisininum, Qinghosu, Quing Hau Sau, Qing Hau SU, Artemisinin [INN], Qing Hau Sau, Artemisininum [Latin], CHEBI:223316, UNII-9RMU91N5K2, NSC 369397, BRN 4194670, 9RMU91N5K2, DTXSID2040652, MFCD00081057, GNF-Pf-5341, Octahydro-3,6,9-trimethyl-3,12-epoxy-12H-pyrano(4,3-j)-1,2-benzodioxepin-10(3H)-one, DTXCID40819890, EC 700-290-5, (+)-Arteannuin, (1R,4S,5R,8S,9R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one, (3R,5aS,6R,8aS,9R,12S,12aR)-Octahydro-3,6,9-trimethyl-3,12-epoxy-12H-pyrano(4,3-j)-1,2-benzodioxepin-10(3H)-one, Artemisininum (Latin), quinghaosu, ARTEMISININ (MART.), ARTEMISININ [MART.], ARTEMISININ (USP-RS), ARTEMISININ [USP-RS], (1R,4S,5R,8S,9R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^{4,13}.0^{8,13}]hexadecan-10-one, (3R,5aS,6R,8aS,9R,12S,12aR)-3,6,9-Trimethyloctahydro-3,12-epoxypyrano(4,3-j)(1,2)benzodioxepin-10(3H)-one, 3,12-Epoxy-12H-pyranol(4,3-j)-1,2-benzodioxepin-10(3H)-one, octahydro-3,6,9-trimethyl-, (3-alpha,5a-beta,6-beta,8a-beta,9-alpha,12-beta,12aR*)-(+)-, Qinghaosu [Chinese], Artemisinine [French], Artemisinina [Spanish], Qing Hau Sau [Chinese], qing hao su, NSC-369397, (3R,5aS,6R,8aS,9R,12S,12aR)-3,6,9-trimethyloctahydro-3,12-epoxypyrano[4,3-j][1,2]benzodioxepin-10(3H)-one, (3R,5aS,6R,8aS,9R,12S,12aR)-Octahydro-3,6,9-trimethyl-3,12-epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin-10(3H)-one, 1,5,9-trimethyl-(1R,4S,5R,9R,12S,13R)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one, SMR000578089, SR-01000802560, Artesin, NCGC00160207-01, 1,5,9-trimethyl-(1R,4S,5R,9R,12S,13R)-11,14,15,16-tetraoxatetracyclo(10.3.1.04,13.08,13)hexadecan-10-one, Artemisinin, (3R,5aS,6R,8aS,9R,12S,12aR)-Octahydro-3,6,9-trimethyl-3,12-epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin-10(3H)-one, CAS-63968-64-9, (+/-)-Artemisinin, Artemisinin (Standard), Spectrum_001351, ARTEMISININ [MI], Prestwick0_000498, Prestwick1_000498, Prestwick2_000498, Prestwick3_000498, Spectrum2_001512, Spectrum3_001549, Spectrum4_000721, Spectrum5_001098, SCHEMBL60304, ARTEMISININ [WHO-DD], ARTEMISININ [WHO-IP], BSPBio_000395, BSPBio_002998, KBioGR_000982, KBioSS_001831, MLS001097650, MLS001304036, MLS002153846, DivK1c_000656, SPBio_001583, SPBio_002316, BPBio1_000435, CHEMBL269671, GTPL9954, HY-B0094R, KBio1_000656, KBio2_001831, KBio2_004399, KBio2_006967, KBio3_002498, P01BE01, NINDS_000656, DTXSID501045125, HMS2090I17, HMS2096D17, HMS2267N09, HMS3269L13, HMS3413P13, HMS3677P13, HMS3713D17, Pharmakon1600-01503042, BCP02096, HY-B0094, Tox21_111750, ARTEMISININUM [WHO-IP LATIN], BDBM50088447, HB1115, NSC758216, AKOS024457231, Tox21_111750_1, CCG-220498, CS-1794, DB13132, FA09640, LMPR0103190003, NSC-758216, IDI1_000656, NCGC00161634-06, NCGC00161634-18, (3R,5aS,6R,8aS,9R,12S,12aR)-3,6,9-trimethyloctahydro-12H-3,12-epoxy[1,2]dioxepino[4,3-i]isochromen-10(3H)-one, (3R,5AS,6R,8AS,9R,12S,12aR)-3,6,9-trimethyloctahydro-3,12-epoxypyrano(4,3-j)-1,2-benzodioxepin-10(3H)-one, AS-12692, NS00010623, S1282, EN300-7390753, Q426921, SR-01000802560-2, SR-01000802560-3, SR-01000802560-4, BRD-K13112821-001-08-3, BRD-K13112821-001-14-1, BRD-K13112821-001-17-4, 2AB44F63-5D0F-424A-AA3F-24062F9C1CED, (3R,5AS,6R,8AS,9R,12S,12AR)-3,6,9-TRIMETHYLOCTAHYDRO-3,12-EPOXYPYRANO(4,3-J )-1,2-BENZODIOXEPIN-10(3H)-ONE, (3R,5aS,6R,8aS,9R,12S,12aR)-Octahydro-3,6,9-trimethyl-3,12-epoxy-12H-pyrano[4,3-j]-1, 2-benzodioxepin-10(3H)-one, 119241-68-8 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 54.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCC3CCC4CCC32C(C1)C4 |
| Np Classifier Class | Arteminisin |
| Deep Smiles | O=CO[C@@H]O[C@@]C)CC[C@@H][C@]7[C@H][C@H]%11C))CC[C@H]6C)))))OO7 |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2CCCC3CCC4OOC32C(O1)O4 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 452.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Uniprot Id | n.a., O95342, Q92887, O15438, O15439, P12821, Q4QEW7, Q02127, P08684, P11509, P0DTD1 |
| Iupac Name | (1R,4S,5R,8S,9R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O5 |
| Scaffold Graph Node Bond Level | O=C1CC2CCCC3CCC4OOC32C(O1)O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BLUAFEHZUWYNDE-NNWCWBAJSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9333333333333332 |
| Logs | -4.774 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.785 |
| Synonyms | arteannuin, artemisinin, qinghaosu |
| Esol Class | Soluble |
| Functional Groups | C[C@@]1(C)OOC[C@H](OC(C)=O)O1 |
| Compound Name | Artemisinin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 282.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 282.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 282.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.4174831999999995 |
| Inchi | InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14-,15-/m1/s1 |
| Smiles | C[C@@H]1CC[C@H]2[C@H](C(=O)O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)C |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Annua (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Artemisia Apiacea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Bowdichia Virgilioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Carpha Glomerata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Chloranthus Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Cipadessa Baccifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Euphorbia Esula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Salvia Hydrangea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all