Dehydroabietadienal
PubChem CID: 11694869
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| Compound Synonyms | Dehydroabietal, Dehydroabietinal, 13601-88-2, 1-Phenanthrenecarboxaldehyd, dehydroabietadienal, Dehydroabietic aldehyde, Abieta-8,11,13-trien-18-al, CHEBI:52487, (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbaldehyde, Abietaldehyde, dehydro-, 1-Phenanthrenecarboxaldehyde, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-, [1R-(1.alpha.,4a.beta.,10a.alpha.)]-, (1R,4aS,10aR)-1,2,3,4,4a,9,10,10a-Octahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenecarboxaldehyde, 13-Isopropylpodocarpa-8,11,13-triene-15-aldehyde, Dehydroabietic Aldehyde, Dehydroabietinal, SCHEMBL2728308, CHEMBL1080038, DTXSID70880715, (1R,4aS,10aR)-7-Isopropyl-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carbaldehyde, NSC731785, LMPR0104050011, NSC-731785, DA-49197, 13-Isopropylpodocarpa-8,11,13-triene-15-aldehyde, Q27123469, (1R,10aR)-1,2,3,4,4a,9,10,10a-octahydro-7-isopropyl-1,4a -dimethylphenanthrene-1-carbaldehyde |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1CCCCC12 |
| Np Classifier Class | Abietane diterpenoids |
| Deep Smiles | O=C[C@]C)CCC[C@][C@H]6CCcc6cccc6)CC)C))))))))))C |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1CCCCC12 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 401.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbaldehyde |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H28O |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CCC1CCCCC21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YCLCHPWRGSDZKL-SLFFLAALSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.65 |
| Logs | -6.225 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.286 |
| Synonyms | dehydroabietal |
| Esol Class | Moderately soluble |
| Functional Groups | CC=O |
| Compound Name | Dehydroabietadienal |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 284.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 284.214 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 284.4 |
| 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 | -4.669175171428572 |
| Inchi | InChI=1S/C20H28O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,8,12-14,18H,5,7,9-11H2,1-4H3/t18-,19-,20+/m0/s1 |
| Smiles | CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3CC2)(C)C=O)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Sachalinense (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aglaia Meridionalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Allium Ursinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Ammi Majus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Arcangelisia Gusanlung (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Artemisia Schmidtiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Asystasia Gangetica (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2011.10643975 - 8. Outgoing r'ship
FOUND_INto/from Brickellia Pendula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Chamaemelum Scariosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Citrus Tankan (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Cleidion Brevipetiolatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Coleus Carnosus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Copaifera Paupera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Crotalaria Lechnaultii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Dunaliella Acidophila (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Elaeocarpus Serratus (Plant) Rel Props:Source_db:npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Entandrophragma Cylindricum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Escallonia Philippiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Ficus Maxima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Gleichenia Glauca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Helipterum Strictum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Hesperocyparis Nevadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Hippocratea Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Juniperus Phoenicea (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698715 - 25. Outgoing r'ship
FOUND_INto/from Juniperus Thurifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Lathyrus Macrorrhizus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Leptospermum Scoparium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Loropetalum Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Magnolia Acuminata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Matteuccia Struthiopteris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Millettia Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Ophioglossum Vulgatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Pinus Pinaster (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1865 - 34. Outgoing r'ship
FOUND_INto/from Plumbago Europaea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 35. Outgoing r'ship
FOUND_INto/from Senecio Erraticus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 36. Outgoing r'ship
FOUND_INto/from Simmondsia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 37. Outgoing r'ship
FOUND_INto/from Tabebuia Rosea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 38. Outgoing r'ship
FOUND_INto/from Tanacetum Santolina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 39. Outgoing r'ship
FOUND_INto/from Timonius Kaniensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all