Tadeonal
PubChem CID: 72503
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| Compound Synonyms | 6754-20-7, Tadeonal, Poligodial, Drim-7-ene-11,12-dial, (-)-Tadeonal, Tadeodal, (1R,4aS,8aS)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde, (1r,4as,8as)-5,5,8a-trimethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalene-1,2-dicarbaldehyde, 5FAF7T66M7, A00RAV0W57, CHEBI:8305, CHEMBL254550, 33118-34-2, 1,4,4a,5,6,7,8,8a-Octahydro-5,5,8a-trimethyl-1,2-naphthalenedicarboxaldehyde, NSC372407, Poligodial, Tadeonal, 1,2-Naphthalenedicarboxaldehyde, 1,4,4a,5,6,7,8,8a-octahydro-5,5,8a-trimethyl-, (1R,4aS,8aS)-, UNII-5FAF7T66M7, UNII-A00RAV0W57, CCRIS 1712, QUIRAL TADEODAL, (1R,4aS,8aS)-1,4,4a,5,6,7,8,8a-Octahydro-5,5,8a-trimethyl-1,2-naphthalenedicarboxaldehyde, SCHEMBL258239, GTPL10293, AZJUJOFIHHNCSV-KCQAQPDRSA-N, DTXSID901027214, BDBM50318479, AKOS024457471, FP65137, NSC-372407, 1,2-Naphthalenedicarboxaldehyde, 1,4,4a,5,6,7,8,8a-octahydro-5,5,8a-trimethyl-, (1R-(1alpha,4abeta,8aalpha))-, 1,2-Naphthalenedicarboxaldehyde, 1,4,4a,5,6,7,8,8a-octahydro-5,5,8a-trimethyl-, (2R,4aS,8aS)-, 1,2-Naphthalenedicarboxaldehyde, 1alpha,4,4aalpha,5,6,7,8,8a-octahydro-5,5,8abata-trimethyl-, DA-48562, NCI60_003460, HY-108450, CS-0028712, C09712, G12538, Q3395581, (1R,8aS)-5,5,8a-Trimethyl-1,4,4a,5,6,7,8,8a-octahydro-naphthalene-1,2-dicarbaldehyde, 1,2-NAPHTHALENEDICARBOXALDEHYDE, 1,4,4A,5,6,7,8,8A-OCTAHYDRO-5,5,8A-TRIMETHYL-, (1R,4AS,8AS)-REL- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCCC2C1 |
| Np Classifier Class | Drimane sesquiterpenoids |
| Deep Smiles | O=C[C@H]C=CC[C@@H][C@]6C)CCCC6C)C)))))))))C=O |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Organic oxides |
| Scaffold Graph Node Level | C1CCC2CCCCC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 367.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | n.a., O75762, O35433, P43681, P32297, P36544 |
| Iupac Name | (1R,4aS,8aS)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Target Id | NPT346 |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O2 |
| Scaffold Graph Node Bond Level | C1=CCC2CCCCC2C1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AZJUJOFIHHNCSV-KCQAQPDRSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7333333333333333 |
| Logs | -3.151 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.983 |
| Synonyms | polygodial, tadeonal |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C=O, CC=O |
| Compound Name | Tadeonal |
| Prediction Hob Swissadme | 1.0 |
| 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 | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.1958017999999995 |
| Inchi | InChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)12(10-17)11(9-16)5-6-13(14)15/h5,9-10,12-13H,4,6-8H2,1-3H3/t12-,13-,15+/m0/s1 |
| Smiles | C[C@]12CCCC([C@@H]1CC=C([C@@H]2C=O)C=O)(C)C |
| Nring | 2.0 |
| 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 Acmella Paniculata (Plant) Rel Props:Reference:ISBN:9788172361792; ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Cinnamosma Madagascariensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Cupressus Sempervirens (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Drimys Winteri (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Helenium Arizonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Persicaria Hydropiper (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/16608232 - 7. Outgoing r'ship
FOUND_INto/from Podocarpus Spicatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Tacca Plantaginea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Triticum Aestivum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Zanthoxylum Planispinum (Plant) Rel Props:Source_db:npass_chem_all