Saussurea lactone
PubChem CID: 556963
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| Compound Synonyms | Saussurea lactone, 6-ethenyl-3,6-dimethyl-7-(prop-1-en-2-yl)-octahydro-1-benzofuran-2-one, 2(3H)-Benzofuranone, hexahydro-7-isopropenyl-3,6-dimethyl-6-vinyl-, (all-S)-, 2(3H)-Benzofuranone, 6-ethenylhexahydro-3,6-dimethyl-7-(1-methylethenyl)-, [3S-(3.alpha.,3a.alpha.,6.alpha.,7.beta.,7a.beta.)]-, CHEBI:196129, (all-S)-Hexahydro-7-isopropenyl-3,6-dimethyl-6-vinyl-2(3H)-benzofuranone, 7-Isopropenyl-3,6-dimethyl-6-vinylhexahydro-1-benzofuran-2(3H)-one #, 6-ethenyl-3,6-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzouran-2-one, 2(3H)-Benzofuranone, 6-ethenylhexahydro-3,6-dimethyl-7-(1-methylethenyl)-, (3S-(3alpha,3aalpha,6alpha,7beta,7abeta))- |
|---|---|
| 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 | CC1CC2CCCCC2C1 |
| Np Classifier Class | Elemane sesquiterpenoids |
| Deep Smiles | C=CCC)CCCCC6C=C)C)))OC=O)C5C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Description | From costus root oil (Saussurea lappa), probably formed by pyrolysis of Dihydrocostunolide. Saussurea lactone is found in herbs and spices. |
| Scaffold Graph Node Level | OC1CC2CCCCC2O1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 371.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-ethenyl-3,6-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.4 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Diterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O2 |
| Scaffold Graph Node Bond Level | O=C1CC2CCCCC2O1 |
| Inchi Key | LMNJALUUIMXUQQ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Synonyms | (all-S)-Hexahydro-7-isopropenyl-3,6-dimethyl-6-vinyl-2(3H)-benzofuranone, 2-Pyridinecarboxylic acid, 6-chloro-, methyl ester, methyl 6-chloro-2-pyridinecarboxylate, Methyl 6-chloropicolinate, Picolinic acid, 6-chloro-, methyl ester, Saussurea lactone, (all-S)-hexahydro-7-Isopropenyl-3,6-dimethyl-6-vinyl-2(3H)-benzofuranone, Methyl 6-chloro-2-pyridinecarboxylate, saussurea lactone |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, C=CC, COC(C)=O |
| Compound Name | Saussurea lactone |
| Kingdom | Organic compounds |
| 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 | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H22O2/c1-6-15(5)8-7-11-10(4)14(16)17-13(11)12(15)9(2)3/h6,10-13H,1-2,7-8H2,3-5H3 |
| Smiles | CC1C2CCC(C(C2OC1=O)C(=C)C)(C)C=C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Diterpenoids |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Saussurea Costus (Plant) Rel Props:Reference:ISBN:9780387706375