Arteannuin B
PubChem CID: 6543478
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| Compound Synonyms | Arteannuin B, 50906-56-4, (1R,5S,8R,9S,12R,14R)-8,12-dimethyl-4-methylidene-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one, (1aR,1bR,4aS,7R,7aS,9aR)-7,9a-Dimethyl-4-methylenedecahydro-3H-oxireno[2',3':7,8]naphtho[8a,1-b]furan-3-one, 3H-Oxireno(7,8)naphtho(8a,1-b)furan-3-one, decahydro-7,9a-dimethyl-4-methylene-, (1aR-(1aalpha,1bR*,4abeta,7beta,7abeta,9aalpha))-, (1R,5S,8R,9S,12R,14R)-8,12-dimethyl-4-methylidene-2,13-dioxatetracyclo(7.5.0.01,5.012,14)tetradecan-3-one, MLS002473311, CHEMBL515516, SCHEMBL23843641, HMS2205O03, HY-N2016, AKOS015955729, FA65487, NCGC00247569-01, AC-34619, DA-71046, SMR001397393, CS-0018336, (1R,5S,8R,9S,12R,14R)-8,12-DIMETHYL-4-METHYLIDENE-2,13-DIOXATETRACYCLO[7.5.0.0(1),?.0(1)(2),(1)?]TETRADECAN-3-ONE, (1R,5S,8R,9S,12R,14R)-8,12-dimethyl-4-methylidene-2,13-dioxatetracyclo[7.5.0.0?,?.0??,??]tetradecan-3-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 38.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC23C(CCCC2C1C)CCC1CC13 |
| Np Classifier Class | Arteminisin, Cadinane sesquiterpenoids |
| Deep Smiles | O=CO[C@@][C@H]C5=C))CC[C@H][C@@H]6CC[C@@][C@H]%10O3))C)))))C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(O)OC23C(CCCC12)CCC1OC13 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 457.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Uniprot Id | n.a., O75030, Q16236, Q96QE3, P83916, P84022, O75496, Q99700, P43220, Q9NUW8, O75874 |
| Iupac Name | (1R,5S,8R,9S,12R,14R)-8,12-dimethyl-4-methylidene-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Target Id | NPT1282 |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H20O3 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC23C(CCCC12)CCC1OC13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QWQSMEDUZQDVLA-KPHNHPKPSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8 |
| Logs | -4.293 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.565 |
| Synonyms | arteannuin b |
| Esol Class | Soluble |
| Functional Groups | C=C1CCOC1=O, C[C@@]1(C)O[C@H]1C |
| Compound Name | Arteannuin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 248.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 248.32 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.0049963999999996 |
| Inchi | InChI=1S/C15H20O3/c1-8-4-5-11-9(2)12(16)17-15(11)10(8)6-7-14(3)13(15)18-14/h8,10-11,13H,2,4-7H2,1,3H3/t8-,10+,11+,13-,14-,15-/m1/s1 |
| Smiles | C[C@@H]1CC[C@H]2C(=C)C(=O)O[C@]23[C@H]1CC[C@@]4([C@H]3O4)C |
| Nring | 4.0 |
| 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