Warburganal
PubChem CID: 72502
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| Compound Synonyms | Warburganal, 62994-47-2, (1S,4aS,8aS)-1-hydroxy-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalene-1,2-dicarbaldehyde, UNII-4A48Y1F67H, 4A48Y1F67H, WARBURGANAL [MI], (-)-WARBURGANAL, WARBURGANAL, (-)-, CHEBI:10032, DTXSID20212204, (1S,4aS,8aS)-1,4,4a,5,6,7,8,8a-Octahydro-1-hydroxy-5,5,8a-trimethyl-1,2-naphthalenedicarboxaldehyde, 1,2-Naphthalenedicarboxaldehyde, 1,4,4a,5,6,7,8,8a-octahydro-1-hydroxy-5,5,8a-trimethyl-, (1alpha,4aalpha,8abeta)-, 1,2-naphthalenedicarboxaldehyde, 1,4,4a,5,6,7,8,8a-octahydro-1-hydroxy-5,5,8a-trimethyl-, (1S,4aS,8aS)-, 1,2-NAPHTHALENEDICARBOXALDEHYDE, 1,4,4A,5,6,7,8,8A-OCTAHYDRO-1-HYDROXY-5,5,8A-TRIMETHYL-, (1S-(1.ALPHA.,4A.ALPHA.,8A.BETA.))-, AC1L2I6T, AC1Q6A4Q, (1s,4as,8as)-1-hydroxy-5,5,8a-trimethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalene-1,2-dicarbaldehyde, CHEMBL452492, SCHEMBL4244667, DTXCID80134695, NSC711690, NSC-711690, C09748, Q27108559, 1,2-NAPHTHALENEDICARBOXALDEHYDE, 1,4,4A,5,6,7,8,8A-OCTAHYDRO-1-HYDROXY-5,5,8A-TRIMETHYL-, (1S-(1ALPHA,4AALPHA,8ABETA))-, 1R,4aS,8aS)-1-Hydroxy-5,5,8a-trimethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalene-1,2-dicarbaldehyde |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCCC2C1 |
| Np Classifier Class | Coloratane sesquiterpenoids, Drimane sesquiterpenoids |
| Deep Smiles | O=CC=CC[C@@H][C@][C@@]6O)C=O)))C)CCCC6C)C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC2CCCCC2C1 |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 410.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,4aS,8aS)-1-hydroxy-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalene-1,2-dicarbaldehyde |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O3 |
| Scaffold Graph Node Bond Level | C1=CCC2CCCCC2C1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QGMWDUUHVVLHNP-AEGPPILISA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7333333333333333 |
| Logs | -4.319 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.372 |
| Synonyms | warburganal |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C=O, CC=O, CO |
| Compound Name | Warburganal |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 250.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 250.33 |
| 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 | -3.0429956 |
| Inchi | InChI=1S/C15H22O3/c1-13(2)7-4-8-14(3)12(13)6-5-11(9-16)15(14,18)10-17/h5,9-10,12,18H,4,6-8H2,1-3H3/t12-,14-,15+/m0/s1 |
| Smiles | C[C@]12CCCC([C@@H]1CC=C([C@@]2(C=O)O)C=O)(C)C |
| Nring | 5.0 |
| 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 Anaphalis Triplinervis (Plant) Rel Props:Reference:https://doi.org/10.1007/s10600-019-02800-w - 2. Outgoing r'ship
FOUND_INto/from Helenium Arizonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Persicaria Hydropiper (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Polygonum Hydropiper (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Triticum Aestivum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all