Decahydro-4,8,8-trimethyl-1,4-methanoazulene-9-carbaldehyde
PubChem CID: 565584
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| Compound Synonyms | Longifolenaldehyde, Decahydro-4,8,8-trimethyl-1,4-methanoazulene-9-carbaldehyde, 79645-28-6, EINECS 279-209-6, Longifolenealdehyde, SCHEMBL3001348, CHEBI:196984, DTXSID801182423, NS00050376, Q67880180, 3,3,7-trimethyltricyclo[5.4.0.02,9]undecane-8-carbaldehyde, Decahydro-4,8,8-trimethyl-1,4-methanoazulene-9-carboxaldehyde |
|---|---|
| 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 | C1CCC2C3CCC2C(C1)C3 |
| Np Classifier Class | Longifolane sesquiterpenoids |
| Deep Smiles | O=CCCCCCC6C)CCCCC%107)C)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C3CCC2C(C1)C3 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 319.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,3,7-trimethyltricyclo[5.4.0.02,9]undecane-8-carbaldehyde |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | C1CCC2C3CCC2C(C1)C3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PBMHTGOFWRRJFS-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9333333333333332 |
| Logs | -4.817 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.351 |
| Synonyms | longifolenaldehyde, longifolenealdehyde |
| Esol Class | Soluble |
| Functional Groups | CC=O |
| Compound Name | Decahydro-4,8,8-trimethyl-1,4-methanoazulene-9-carbaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 220.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 220.35 |
| 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 |
| Esol | -3.8744072 |
| Inchi | InChI=1S/C15H24O/c1-14(2)7-4-8-15(3)11-6-5-10(13(11)14)12(15)9-16/h9-13H,4-8H2,1-3H3 |
| Smiles | CC1(CCCC2(C3C1C(C2C=O)CC3)C)C |
| Nring | 3.0 |
| 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 Aquilaria Sinensis (Plant) Rel Props:Reference:https://doi.org/10.5935/0103-5053.20130263 - 2. Outgoing r'ship
FOUND_INto/from Artemisia Annua (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Artemisia Apiacea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Artemisia Judaica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3525 - 5. Outgoing r'ship
FOUND_INto/from Chrysanthemum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Chrysanthemum Morifolium (Plant) Rel Props:Source_db:npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Chrysanthemum Zawadskii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Chrysopogon Zizanioides (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.862075 - 9. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2008.10643630 - 10. Outgoing r'ship
FOUND_INto/from Dolomiaea Souliei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Origanum Majorana (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2011.10643601 - 12. Outgoing r'ship
FOUND_INto/from Prunus Mahaleb (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1596 - 13. Outgoing r'ship
FOUND_INto/from Valeriana Jatamansi (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2013.767757