(6Z,10Z)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
PubChem CID: 5367559
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| Compound Synonyms | Costunolide, Costus lactone, Costunolid, (6Z,10Z)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one, Costunlide, 553-21-9, NSC 106404, HRYLQFBHBWLLLL-GYIATTAWSA-N, Cyclodeca[b]furan-2(3H)-one, 3a,4,5,8,9,11a-hexahydro-6,10-dimethyl-3-methylene-, [3aS-(3aR*,6E,10E,11aS*)]-, BRD-A49888826-001-01-8, (E,E)-6-.alpha.-Hydroxygermacra-1(10),4,11(13)-trien-12-oic acid .gamma.-lactone, Germacra-1(10),4,11(13)-trien-12-oic acid, 6.alpha.-hydroxy-, .gamma.-lactone, (E,E)-, 6,10-Dimethyl-3-methylene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2(3H)-one-, (3aS,6E,10E,11aR)- |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Description | Constituent of costus root (Saussurea lappa). Costunolide is found in tarragon, sweet bay, and herbs and spices. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 401.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (6Z,10Z)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Xlogp | 2.1 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Terpene lactones |
| Molecular Formula | C15H20O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HRYLQFBHBWLLLL-GYIATTAWSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -3.316 |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Logd | 2.556 |
| Synonyms | Costunlide, Costunolid, Costunolide, Costus lactone, Isocostunolide |
| Compound Name | (6Z,10Z)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 232.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 232.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 232.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Esol | -2.5971025999999995 |
| Inchi | InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h5,9,13-14H,3-4,6-8H2,1-2H3/b10-5-,11-9- |
| Smiles | C/C/1=C/CC/C(=C\C2C(CC1)C(=C)C(=O)O2)/C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
| Taxonomy Direct Parent | Germacranolides and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Dracunculus (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Dolomiaea Souliei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Inula Helenium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Laurus Nobilis (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Saussurea Costus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all