Tanacetin
PubChem CID: 20055042
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| Compound Synonyms | Tanacetin, 1401-54-3, UNII-3JZ8COC2DK, 3JZ8COC2DK, Naphtho(1,2-b)furan-2(3H)-one, decahydro-6,9a-dihydroxy-5a-methyl-3,9-bis(methylene)-, (3aS,5aS,6R,9aR,9bS)-, Naphtho(1,2-b)furan-2(3H)-one, decahydro-6,9a-dihydroxy-5a-methyl-3,9-bis(methylene)-, (3as-(3aalpha,5abeta,6beta,9aalpha,9bbeta))-, (3aS,5aS,6R,9aR,9bS)-6,9a-dihydroxy-5a-methyl-3,9-dimethylidene-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one, TANACETIN [MI], CHEBI:173151, DTXSID201112028, NS00094028, Q27257350, (3aS,5aS,6R,9aR,9bS)-6,9a-dihydroxy-5a-methyl-3,9-dimethylidene-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzouran-2-one, (3aS,5aS,6R,9aR,9bS)-Decahydro-6,9a-dihydroxy-5a-methyl-3,9-bis(methylene)naphtho[1,2-b]furan-2(3H)-one, NAPHTHO(1,2-B)FURAN-2(3H)-ONE, DECAHYDRO-6,9A-DIHYDROXY-5A-METHYL-3,9-BIS(METHYLENE)-, (3AS-(3A.ALPHA.,5A.BETA.,6.BETA.,9A.ALPHA.,9B.BETA.))- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2C(CCC3CCCC(C)C32)C1C |
| Np Classifier Class | Eudesmane sesquiterpenoids |
| Deep Smiles | O=CO[C@H][C@H]C5=C))CC[C@@][C@]6O)C=C)CC[C@H]6O))))))C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCCC2CCC3C(C)C(O)OC3C12 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 483.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3aS,5aS,6R,9aR,9bS)-6,9a-dihydroxy-5a-methyl-3,9-dimethylidene-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H20O4 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2C1CCC1CCCC(=C)C12 |
| Inchi Key | CFUWPZZLCJXNSQ-XXUMUBMXSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | tanacetin |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, C=C1CCOC1=O, CO |
| Compound Name | Tanacetin |
| Exact Mass | 264.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 264.32 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H20O4/c1-8-4-5-11(16)14(3)7-6-10-9(2)13(17)19-12(10)15(8,14)18/h10-12,16,18H,1-2,4-7H2,3H3/t10-,11+,12-,14-,15-/m0/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@@H]([C@]1(C(=C)CC[C@H]2O)O)OC(=O)C3=C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Tanacetum Parthenium (Plant) Rel Props:Reference:ISBN:9780896038776 - 2. Outgoing r'ship
FOUND_INto/from Tanacetum Vulgare (Plant) Rel Props:Reference:ISBN:9780387706375