Parthenin
PubChem CID: 442288
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| Compound Synonyms | Parthenin, 508-59-8, Parthenicin, UNII-982DJP4W6A, 982DJP4W6A, NSC 85239, PARTHENIN [MI], CHEBI:7938, DTXSID40877834, NSC-85239, (3aS,6S,6aS,9aS,9bR)-6a-hydroxy-6,9a-dimethyl-3-methylidene-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-2,9-dione, 10-alpha-H-Ambrosa-2,11(13)-dien-12-oic acid, 1,6-beta-dihydroxy-4-oxo-, gamma-lactone, 10alphaH-Ambrosa-2,11(13)-dien-12-oic acid, 1,6beta-dihydroxy-4-oxo-, gamma-lactone, (3aS-(3aalpha,6beta,6aalpha,9abeta,9balpha))-3,3a,4,5,6,6a,9a,9b-Octahydro-6a-hydroxy-6,9a-dimethyl-3-methyleneazuleno (4,5-b)furan-2,9-dione, Azuleno(4,5-b)furan-2,9-dione, 3,3a,4,5,6,6a,9a,9b-octahydro-6a-hydroxy-6,9a-dimethyl-3-methylene-, (3aS-(3aalpha,6beta,6aalpha,9abeta,9balpha))-, 10.alpha.H-Ambrosa-2,11(13)-dien-12-oic acid, 1,6.beta.-dihydroxy-4-oxo-, .gamma.-lactone, AZULENO(4,5-B)FURAN-2,9-DIONE, 3,3A,4,5,6,6A,9A,9B-OCTAHYDRO-6A-HYDROXY-6,9A-DIMETHYL-3-METHYLENE-, (3AS,6S,6AS,9AS,9BR)-, partenin, (3aS,6S,6aS,9aS,9bR)-6a-hydroxy-6,9a-dimethyl-3-methylidene-4,5,6,9b-tetrahydro-3aH-azuleno(8,7-b)furan-2,9-dione, azuleno[4,5-b]furan-2,9-dione, 3,3a,4,5,6,6a,9a,9b-octahydro-6a-hydroxy-6,9a-dimethyl-3-methylene-, (3aS,6S,6aS,9aS,9bR)-, SCHEMBL382003, CHEMBL401149, DTXCID601015901, parthenin, 3aS-(3aalpha,6beta,6abeta,9beta,9balpha)-isomer, LMPR0103420001, (3aS-(3a alpha,6 beta,6a alpha,9a beta,9b alpha))-3,3a,4,5,6,6a,9a,9b-octahydro-6a-hydroxy-6,9a-dimethyl-3-methyleneazuleno (4,5-b)furan-2,9-dione, NS00094714, C09523, Q27107626, 10alphaH-Ambrosa-2,11(13)-dien-12-oic acid, 1,6beta-dihydroxy-4-oxo-, gamma-lactone (8CI), Azuleno(4,5-b)furan-2,9-dione, 3,3a,4,5,6,6a,9a,9b-octahydro-6a-hydroxy-6,9a-dimethyl-3-methylene-, (3aS-(3aalpha,6beta,6aalpha,9abeta,9balpha))-(9CI) |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 520.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | n.a. |
| Iupac Name | (3aS,6S,6aS,9aS,9bR)-6a-hydroxy-6,9a-dimethyl-3-methylidene-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-2,9-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C15H18O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LLQCRTZROWMVOL-JISBIHODSA-N |
| Fcsp3 | 0.6 |
| Logs | -3.016 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.18 |
| Compound Name | Parthenin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 262.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 262.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 262.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.951391 |
| Inchi | InChI=1S/C15H18O4/c1-8-4-5-10-9(2)13(17)19-12(10)14(3)11(16)6-7-15(8,14)18/h6-8,10,12,18H,2,4-5H2,1,3H3/t8-,10-,12+,14-,15+/m0/s1 |
| Smiles | C[C@H]1CC[C@@H]2[C@H]([C@]3([C@]1(C=CC3=O)O)C)OC(=O)C2=C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ambrosia Psilostachya (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Asteraceae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Iva Nevadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Parthenium Hysterophorus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all