trans-Isolongifolanone
PubChem CID: 6427070
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| Compound Synonyms | trans-Isolongifolanone, Isolongifolanone, trans- (piconia), Q67880128, 1,4-Methanoazulen-2(1H)-one, octahydro-4,8,8,9-tetramethyl-, (1.alpha.,3a.beta.,4.alpha.,8a.beta.,9S*)- |
|---|---|
| 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 | CC1CCCC23CCC(CC12)C3 |
| Np Classifier Class | Longifolane sesquiterpenoids |
| Deep Smiles | O=CCCC[C@@]C6CC)C)[C@@H]C5)CC6))))))C)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCCC23CCC(CC12)C3 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 352.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3R,6R)-2,2,8,8-tetramethyl-octahydro-1H-2,4a-methanonapthalen-10-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | O=C1CCCC23CCC(CC12)C3 |
| Inchi Key | VCOCESNMLNDPLX-KCOKAVLFSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | (trans)-isolongifolanone, trans-isolongifolanone |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O |
| Compound Name | trans-Isolongifolanone |
| 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 | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H24O/c1-13(2)7-6-11(16)12-14(3,4)10-5-8-15(12,13)9-10/h10,12H,5-9H2,1-4H3/t10-,12?,15-/m1/s1 |
| Smiles | CC1(CCC(=O)C2[C@]13CC[C@H](C3)C2(C)C)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 Alpinia Nigra (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699937 - 2. Outgoing r'ship
FOUND_INto/from Inula Cappa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1090935 - 3. Outgoing r'ship
FOUND_INto/from Lantana Camara (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700080 - 4. Outgoing r'ship
FOUND_INto/from Pulicaria Dysenterica (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2010.10643884 - 5. Outgoing r'ship
FOUND_INto/from Salvia Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699889 - 6. Outgoing r'ship
FOUND_INto/from Santalum Album (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1718 - 7. Outgoing r'ship
FOUND_INto/from Torilis Arvensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698788