Artabsin
PubChem CID: 442146
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| Compound Synonyms | Artabsin, Artabsine, 24399-20-0, (3S,3aS,6S,9bS)-6-hydroxy-3,6,9-trimethyl-3,3a,4,5,8,9b-hexahydroazuleno[4,5-b]furan-2-one, Azuleno(4,5-b)furan-2(3H)-one, 3a,4,5,6,8,9b-hexahydro-6-hydroxy-3,6,9-trimethyl-, (3S-(3alpha,3aalpha,6beta,9bbeta))-, (3S,3aS,6S,9bS)-6-hydroxy-3,6,9-trimethyl-3a,4,5,6,8,9b-hexahydroazuleno[4,5-b]furan-2(3H)-one, 3a,4,5,6,8,9b-hexahydro-6-hydroxy-3,6,9-trimethyl-(3S-(3alpha,3aalpha,6beta,9bbeta))-azuleno(4,5-b)furan-2(3H)-one, C09301, CHEBI:2848, DTXSID00179144, NS00094593, Q27105845 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCC3CCCC3C2C1 |
| Np Classifier Class | Guaiane sesquiterpenoids |
| Deep Smiles | O=CO[C@H][C@H][C@@H]5C))CC[C@]C=CCC=C%105)C)))))C)O |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Lactones |
| Scaffold Graph Node Level | OC1CC2CCCC3CCCC3C2O1 |
| Classyfire Subclass | Gamma butyrolactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 474.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3S,3aS,6S,9bS)-6-hydroxy-3,6,9-trimethyl-3,3a,4,5,8,9b-hexahydroazuleno[4,5-b]furan-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H20O3 |
| Scaffold Graph Node Bond Level | O=C1CC2CCCC3=CCC=C3C2O1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BXBCLQRTBGRRDB-MJVIGCOGSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.766 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.483 |
| Synonyms | artabasin, artabsin |
| Esol Class | Very soluble |
| Functional Groups | CC1=C(C)C(C)=CC1, CO, COC(C)=O |
| Compound Name | Artabsin |
| 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 | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.9969963999999996 |
| Inchi | InChI=1S/C15H20O3/c1-8-4-5-11-12(8)13-10(6-7-15(11,3)17)9(2)14(16)18-13/h5,9-10,13,17H,4,6-7H2,1-3H3/t9-,10-,13-,15-/m0/s1 |
| Smiles | C[C@H]1[C@@H]2CC[C@](C3=CCC(=C3[C@H]2OC1=O)C)(C)O |
| Nring | 3.0 |
| 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 Absinthium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Artemisia Rutifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Artemisia Sieversiana (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Ethulia Conyzoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Potamogeton Malaianus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all