2-Hydroxy-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one
PubChem CID: 5320816
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 65.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCC3CCC4CC(C1)C32C4 |
| Np Classifier Class | Arteminisin |
| Deep Smiles | O=COCOCOC5CC9C))CCCC6CC%10O))))C)))))))C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Dioxolopyrans |
| Scaffold Graph Node Level | OC1CC2CCCC3CCC4OC(O1)C32O4 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 465.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-hydroxy-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O5 |
| Scaffold Graph Node Bond Level | O=C1CC2CCCC3CCC4OC(O1)C32O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NTBCVGIABGYJEM-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9333333333333332 |
| Rotatable Bond Count | 0.0 |
| Synonyms | qinghaosu iv |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC1COC(C)(C)O1, CO |
| Compound Name | 2-Hydroxy-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one |
| 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 | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.7748831999999997 |
| Inchi | InChI=1S/C15H22O5/c1-7-4-5-9-8(2)12(17)18-13-15(9)10(7)6-11(16)14(3,19-13)20-15/h7-11,13,16H,4-6H2,1-3H3 |
| Smiles | CC1CCC2C(C(=O)OC3C24C1CC(C(O3)(O4)C)O)C |
| 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