Costunolide
PubChem CID: 5281437
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| Compound Synonyms | Costunolide, 553-21-9, (+)-costunolide, Costunlide, Costus lactone, Costunolid, CHEBI:3900, (3aS,6E,10E,11aR)-6,10-dimethyl-3-methylene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2(3H)-one, CHEMBL86416, (3aS,6E,10E,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one, (E,E)-6-alpha-Hydroxygermacra-1(10),4,11(13)-trien-12-oic acid gamma-lactone, (10S,1R)-3,7-dimethyl-11-methylene-13-oxabicyclo[8.3.0]trideca-2,6-dien-12-one, (E,E)-germacra-1(10),4,11(13)-trien-12-oic acid, 6-alpha-hydroxy-gamma-lactone, (3aS,6E,10E)-3-Methylene-6,10-dimethyl-2,3,3abeta,4,5,8,9,11aalpha-octahydrocyclodeca[b]furan-2-one, (3aS,6E,10E,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2(3H)-one, CCRIS 6754, isocostunolide, C15H20O2, NSC 106404, melampolide, DTXSID001029520, NSC106404, Costunolide,(S), NSC-106404, (10S,1R)-3,7-dimethyl-11-methylene-13-oxabicyclo(8.3.0)trideca-2,6-dien-12-one, (3aS,6E,10E)-3-methylene-6,10-dimethyl-2,3,3abeta,4,5,8,9,11aalpha-octahydrocyclodeca(b)furan-2-one, (3AS,6E,10E,11AR)-6,10-DIMETHYL-3-METHYLENE-3,3A,4,5,8,9-HEXAHYDROCYCLODECA(B)FURAN-2(11AH)-ONE, (3aS,6E,10E,11aR)-6,10-dimethyl-3-methylene-3,3a,4,5,8,9-hexahydrocyclodeca[b]furan-2(11aH)-one, (3aS,6E,10E,11aR)-6,10-dimethyl-3-methylene-3a,4,5,8,9,11a-hexahydrocyclodeca(b)furan-2(3H)-one, (3aS,6E,10E,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca(b)furan-2(3H)-one, (3aS,6E,10E,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca(b)furan-2-one, MFCD00210262, Costunolide (Standard), SCHEMBL92714, (+)-costunolide\, Costunolid, Costunolide, >=97% (HPLC), HY-N0036R, Germacra-1(10),4,11(13)-trien-12-oic acid, 6-alpha-hydroxy-, gamma-lactone, (E,E)-, DTXCID301514754, HMS3269I17, HMS3413B19, HMS3677B19, Cyclodeca(b)furan-2(3H)-one, 3a,4,5,8,9,11a-hexahydro-6,10-dimethyl-3-methylene-, (3aS-(3aR*,6E,10E,11aS*))-, EX-A5462, HY-N0036, BDBM50411242, AKOS015840065, AKOS015969714, CS-1487, FC65612, NCGC00381718-02, (3aS,6E,10E,11aR)-3a,4,5,8,9,11a-Hexahydro-6,10-dimethyl-3-methylene-cyclodeca[b]furan-2(3H)-one, AC-28334, AS-17708, C2921, NS00066990, C09382, Q5175227, BRD-K26833429-001-01-0, BRD-K26833429-001-02-8, BRD-K26833429-001-03-6, (3aS,6E,10E,11aR)-6,10-dimethyl-3-methylene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one, 683-148-4, Cyclodeca(b)furan-2(3H)-one, 3a,4,5,8,9,11a-hexahydro-6,10-dimethyl-3-methylene-, (3aS-(3aR*,6E,10E,11aS*))-(9CI), Cyclodeca[b]furan-2(3H)-one, 3a,4,5,8,9,11a-hexahydro-6,10-dimethyl-3-methylene-, (3aS,6E,10E,11aR)- |
|---|---|
| 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 | CC1CC2CCCCCCCCC2C1C |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | C/C=C[C@H]OC=O)C=C)[C@@H]5CC/C=C/CC%13)))/C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(O)OC2CCCCCCCCC21 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 401.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | Q04206, P0A749, Q9HVW7, P35354, P03372, n.a., P01103, O14746, P59540, P0DTD1 |
| Iupac Name | (3aS,6E,10E,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Target Id | NPT144 |
| Xlogp | 2.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H20O2 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2C=CCCC=CCCC12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HRYLQFBHBWLLLL-AHNJNIBGSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5333333333333333 |
| Logs | -3.835 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.384 |
| Synonyms | costunolide, isocostunolide |
| Esol Class | Soluble |
| Functional Groups | C/C(C)=C/C, C/C=C(/C)C, C=C1CCOC1=O |
| Compound Name | Costunolide |
| 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 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| 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+/t13-,14+/m0/s1 |
| Smiles | C/C/1=C\CC/C(=C/[C@@H]2[C@@H](CC1)C(=C)C(=O)O2)/C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Allophylus Cobbe (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Anamirta Cocculus (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Asteraceae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Cheilocostus Speciosus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1281769 - 5. Outgoing r'ship
FOUND_INto/from Cladrastis Kentukea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Commiphora Myrrha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Dolomiaea Souliei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Hedychium Coronarium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1281769 - 9. Outgoing r'ship
FOUND_INto/from Inula Helenium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Inula Royleana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Laurus Nobilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Magnolia Champaca (Plant) Rel Props:Reference:ISBN:9770972795006 - 13. Outgoing r'ship
FOUND_INto/from Magnolia Grandiflora (Plant) Rel Props:Reference:ISBN:9788185042138 - 14. Outgoing r'ship
FOUND_INto/from Magnolia Rostrata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Magnolia Sieboldii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Saussurea Costus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Saussurea Lappa (Plant) Rel Props:Source_db:npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Tamarix Nilotica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Tanacetum Parthenium (Plant) Rel Props:Reference:ISBN:9780896038776 - 20. Outgoing r'ship
FOUND_INto/from Vigna Radiata (Plant) Rel Props:Source_db:npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Zingiber Zerumbet (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1281769