Eunicea sesquiterpenoid 3
PubChem CID: 11608497
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| Compound Synonyms | Eunicea sesquiterpenoid 3, CHEBI:65874, CHEMBL464096, Q27134366, (3S,3aS,7S,10E,11aR)-7-hydroxy-3,10-dimethyl-6-methylidene-3,3a,4,5,7,8,9,11a-octahydrocyclodeca[b]furan-2-one |
|---|---|
| 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 | CC1CCCCCC2CC(C)CC2CC1 |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | C/C=C[C@@H]OC=O)[C@H][C@@H]5CCC=C)[C@H]CC%13))O))))))C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCCCCC2OC(O)CC2CC1 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 383.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | n.a. |
| Iupac Name | (3S,3aS,7S,10E,11aR)-7-hydroxy-3,10-dimethyl-6-methylidene-3,3a,4,5,7,8,9,11a-octahydrocyclodeca[b]furan-2-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O3 |
| Scaffold Graph Node Bond Level | C=C1CCCC=CC2OC(=O)CC2CC1 |
| Inchi Key | LEXBBZCFWJNTGC-OYLFHFCFSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | gallicin, gallicin (a germacranolide) |
| Esol Class | Soluble |
| Functional Groups | C/C(C)=C/C, C=C(C)C, CC(=O)OC, CO |
| Compound Name | Eunicea sesquiterpenoid 3 |
| Exact Mass | 250.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 250.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H22O3/c1-9-4-7-13(16)10(2)5-6-12-11(3)15(17)18-14(12)8-9/h8,11-14,16H,2,4-7H2,1,3H3/b9-8+/t11-,12-,13-,14-/m0/s1 |
| Smiles | C[C@H]1[C@@H]2CCC(=C)[C@H](CC/C(=C/[C@@H]2OC1=O)/C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Maritima (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788172361792; ISBN:9788185042084; ISBN:9788185042114; ISBN:9788185042138