Eremanthin
PubChem CID: 100572
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| Compound Synonyms | Eremanthin, 37936-58-6, Vanillosmin, CHEBI:4815, (3aS,6aR,9aR,9bS)-6-methyl-3,9-dimethylidene-4,6a,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one, NSC321215, NSC 321215, CHEMBL451364, SCHEMBL9516039, DTXSID50191371, BWRZDLYJNURUHS-XUXIUFHCSA-N, NSC-321215, NCI60_002782, C09406, Q27106489, Azuleno(4,5-b)furan-2(3H)-one, 3a,4,6a,7,8,9,9a,9b-octahydro-6-methyl-3,9-bis(methylene)-, (3aS-(3aalpha,6aalpha,9aalpha,9bbeta))-, Azuleno[4, 3a,4,6a,7,8,9,9a,9b-octahydro-6-methyl-3,9-bis(methylene)-, [3aS-(3a.alpha.,6a.alpha.,9a.alpha.,9b.beta.)]- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2C(CCCC3CCC(C)C32)C1C |
| Np Classifier Class | Guaiane sesquiterpenoids |
| Deep Smiles | C=CC=O)O[C@H][C@H]5CC=C[C@H][C@@H]7C=C)CC5)))))C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Description | Eremanthin belongs to guaianolides and derivatives class of compounds. Those are diterpene lactones with a structure characterized by the presence of a gamma-lactone fused to a guaiane, forming 3,6,9-trimethyl-azuleno[4,5-b]furan-2-one or a derivative. Eremanthin is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Eremanthin can be found in sweet bay, which makes eremanthin a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | CC1CCC2CCCC3C(C)C(O)OC3C12 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 444.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3aS,6aR,9aR,9bS)-6-methyl-3,9-dimethylidene-4,6a,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one |
| Prediction Hob | 0.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.6 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Terpene lactones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H18O2 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2C1CC=CC1CCC(=C)C12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BWRZDLYJNURUHS-XUXIUFHCSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5333333333333333 |
| Logs | -3.458 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.282 |
| Synonyms | (-)-Eremanthin, Eremanthin derivative, Eremanthine, Ermanthin, Vanillosmin, eremanthin |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, C=C1CCOC1=O, CC=C(C)C |
| Compound Name | Eremanthin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 230.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 230.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 230.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.8870033999999998 |
| Inchi | InChI=1S/C15H18O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h4,11-14H,2-3,5-7H2,1H3/t11-,12-,13-,14-/m0/s1 |
| Smiles | CC1=CC[C@@H]2[C@@H]([C@@H]3[C@H]1CCC3=C)OC(=O)C2=C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Guaianolides and derivatives |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Foveolata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Laurus Nobilis (Plant) Rel Props:Source_db:fooddb_chem_all