Dihydrocostunolide
PubChem CID: 5367639
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| Compound Synonyms | Dihydrocostunolide, Costunolide, dihydro-, 2225-79-8, Germacra-1(10),4-dien-12-oic acid, 6.alpha.-hydroxy-, .gamma.-lactone, (E,E)-(11S)-, Cyclodeca(b)furan-2(3H)-one, 3a,4,5,8,9,11a-hexahydro-3,6,10-trimethyl-, (3S-(3R*,3aR*,6E,10E,11aS*))-, Cyclodeca[b]furan-2(3H)-one, 3a,4,5,8,9,11a-hexahydro-3,6,10-trimethyl-, [3S-(3R*,3aR*,6E,10E,11aR*)]-, (6Z,10Z)-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one, Cyclodeca[b]furan-2(3H)-one, 3a,4,5,8,9,11a-hexahydro-3,6,10-trimethyl-, [3S-(3R*,3aR*,6E,10E,11aS*)]-, (6Z,10Z)-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca(b)furan-2-one, Cyclodeca(b)furan-2(3H)-one, 3a,4,5,8,9,11a-hexahydro-3,6,10-trimethyl-, (3S-(3R*,3aR*,6E,10E,11aR*))-, 3,6,10-Trimethyl-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2(3H)-one #, Germacra-1(10),4-dien-12-oic acid, 6alpha-hydroxy-, gamma-lactone, (E,E)-(11S)- |
|---|---|
| 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 | CC1CC2CCCCCCCCC2C1 |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | C/C=C/COC=O)CC5CC/C=CCC%13)))/C)))))C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2CCCCCCCCC2O1 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 365.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (6Z,10Z)-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O2 |
| Scaffold Graph Node Bond Level | O=C1CC2CCC=CCCC=CC2O1 |
| Inchi Key | OVDMFKGCVWVONO-GYIATTAWSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | dihydrocostunolide |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C, COC(C)=O |
| Compound Name | Dihydrocostunolide |
| Exact Mass | 234.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 234.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H22O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h5,9,12-14H,4,6-8H2,1-3H3/b10-5-,11-9- |
| Smiles | CC1C2CC/C(=C\CC/C(=C\C2OC1=O)/C)/C |
| 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 Saussurea Costus (Plant) Rel Props:Reference:ISBN:9788172363093; ISBN:9788185042145