3,6,9-Trimethyldecahydro-3,12-epoxy[1,2]dioxepino[4,3-i]isochromen-10-ol
PubChem CID: 540327
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| Compound Synonyms | Dihydroartemisinin, Artenimol, Alaxin, 71939-50-9, Dihydroqinghaosu, GNF-Pf-5580, 98672-75-4, 3,6,9-trimethyldecahydro-3,12-epoxy[1,2]dioxepino[4,3-i]isochromen-10-ol, MFCD00274495, CHEMBL600715, SCHEMBL14552892, DTXSID30861040, BJDCWCLMFKKGEE-UHFFFAOYSA-N, BHA77498, BBL033188, MFCD28384156, STL146329, AKOS005720934, SY058680, SY327421, VS-11868, DB-050156, NS00116207, EN300-19001790, Q5276420, 1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-ol, 3,6,9-Trimethyldecahydro-12H-3,12-epoxypyrano[4,3-j][1,2]benzodioxepin-10-ol, Octahydro-3,6,9-trimethyl-3,12-epoxy-12H-pyrano[4,3-j]-1,2- benzodioxepin-10(3H)ol, (3R,5aS,6R,8aS,9R,12R,12aR)-3,6,9-Trimethyldecahydro-3H-3,12-epoxy[1,2]dioxepino[4,3-i]isochromen-10-ol, 1,5,9-TRIMETHYL-11,14,15,16-TETRAOXATETRACYCLO[10.3.1.0?,(1)(3).0?,(1)(3)]HEXADECAN-10-OL, 1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^{4,13}.0^{8,13}]hexadecan-10-ol |
|---|---|
| Topological Polar Surface Area | 57.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 415.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-ol |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Target Id | NPT483, NPT1197, NPT93, NPT94, NPT539, NPT109 |
| Xlogp | 2.5 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Molecular Formula | C15H24O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BJDCWCLMFKKGEE-UHFFFAOYSA-N |
| Fcsp3 | 1.0 |
| Logs | -1.174 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.407 |
| Synonyms | 9alpha-Hydroxydeoxyartemisinin, Dihydroartemisinine, Dihydroqinghaosu, Dihydroquinghaosu, Dihydroquinghaosu, (3R-(3alpha,5abeta,6beta,8abeta,9alpha,10alpha,12alpha,12ar*))-isomer, Dihydroquinghaosu, (3R-(3alpha,5abeta,6beta,8abeta,9alpha,10beta,12alpha,12ar*))-isomer, 3alpha-Hydroxydeoxydihydroartemisinin, 8alpha-Hydroxydeoxyartemisinin |
| Compound Name | 3,6,9-Trimethyldecahydro-3,12-epoxy[1,2]dioxepino[4,3-i]isochromen-10-ol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 284.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 284.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 284.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Esol | -3.4866824000000003 |
| Inchi | InChI=1S/C15H24O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-13,16H,4-7H2,1-3H3 |
| Smiles | CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)O)C |
| Nring | 3.0 |
| 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