(5Alpha,8Alpha)-2-Oxo-1(10),3,7(11)-Guaiatrien-12,8-Olide
PubChem CID: 3013843
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| Compound Synonyms | CHEMBL501260, (5alpha,8alpha)-2-oxo-1(10),3,7(11)-guaiatrien-12,8-olide, (3aS,8aS)-1,5,8-trimethyl-3a,4,8a,9-tetrahydroazuleno[6,5-b]furan-2,6-dione, (3aS,8aS)-1,5,8-trimethyl-3a,4,8a,9-tetrahydroazuleno(6,5-b)furan-2,6-dione, BDBM50259850, azuleno[6,5-b]furan-2,7-dione, 4,4a,9,9a-tetrahydro-3,5,8-trimethyl-, (4aS,9aS)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC3C(C)CCC3CC2C1 |
| Np Classifier Class | Guaiane sesquiterpenoids |
| Deep Smiles | CC=CC[C@H]C=CC=O)C5=CC[C@@H]%10OC%13=O)))))C)))))C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Dihydrofurans |
| Scaffold Graph Node Level | OC1CC2CC3CCC(O)C3CCC2O1 |
| Classyfire Subclass | Furanones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 560.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | P08684, P10635 |
| Iupac Name | (3aS,8aS)-1,5,8-trimethyl-3a,4,8a,9-tetrahydroazuleno[6,5-b]furan-2,6-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Target Id | NPT109 |
| Xlogp | 1.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H16O3 |
| Scaffold Graph Node Bond Level | O=C1C=C2CC3C=CC(=O)C3=CCC2O1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CTXCWPVELDJQRF-GWCFXTLKSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4666666666666667 |
| Logs | -4.373 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.115 |
| Synonyms | (5alpha,8alpha)-2-oxo-1(10),3,7(11)-guaiatrien-12,8-olide |
| Esol Class | Very soluble |
| Functional Groups | CC1=C(C)C(=O)OC1, CC1=CC(=O)C(=C(C)C)C1 |
| Compound Name | (5Alpha,8Alpha)-2-Oxo-1(10),3,7(11)-Guaiatrien-12,8-Olide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 244.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 244.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 244.28 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.9719979999999997 |
| Inchi | InChI=1S/C15H16O3/c1-7-4-12(16)14-8(2)5-13-11(6-10(7)14)9(3)15(17)18-13/h4,10,13H,5-6H2,1-3H3/t10-,13-/m0/s1 |
| Smiles | CC1=C2[C@@H](CC3=C(C(=O)O[C@H]3C1)C)C(=CC2=O)C |
| 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 Piper Cubeba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all