1-epi-Bicyclosesquiphellandrene
PubChem CID: 521496
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 1-epi-Bicyclosesquiphellandrene, Bicyclosesquiphellandrene, (+)-Epi-bicyclosesquiphellandrene, (-)-Bicyclosesquiphellandrene, (1S,4R,4aR)-1-Isopropyl-4-methyl-7-methylene-1,2,3,4,4a,5,6,7-octahydronaphthalene, RNDFUOKDULDZPR-UHFFFAOYSA-N, trans-?Muurola-?4(15)?,?5-?diene, Q67866103, 1-Isopropyl-4-methyl-7-methylene-1,2,3,4,4a,5,6,7-octahydronaphthalene, Naphthalene, 1,2,3,4,4a,5,6,7-octahydro-4-methyl-7-methylene-1-(1-methylethyl)-, (1S,4R,4aR)-, Naphthalene, 1,2,3,4,4a,5,6,7-octahydro-4-methyl-7-methylene-1-(1-methylethyl)-, [1S-(1.alpha.,4.beta.,4a.alpha.)]- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC2C1 |
| Np Classifier Class | Cadinane sesquiterpenoids |
| Deep Smiles | C=CCCCC=C6)CCCC6C))))CC)C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of Ocimum basilicum (sweet basil). 1-Epi-bicyclosesquiphellandrene is found in sweet bay, sweet basil, and herbs and spices. |
| Scaffold Graph Node Level | CC1CCC2CCCCC2C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 282.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-methyl-7-methylidene-1-propan-2-yl-2,3,4,4a,5,6-hexahydro-1H-naphthalene |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.7 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24 |
| Scaffold Graph Node Bond Level | C=C1C=C2CCCCC2CC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RNDFUOKDULDZPR-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7333333333333333 |
| Logs | -5.59 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.352 |
| Synonyms | 1-epi-Bicyclosesquiphellandrene, 1-Epibicyclosesquiphellandrene, 1-epibicyclosesquiphellandrene, bicyclosesqui-phellandrene, bicyclosesquiphellandrene, bicyclosesquiphellandrene (=trans-muurola-4(14),5-diene), i-epi-bicyclosesquiphellandrene |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C=C(C)C |
| Compound Name | 1-epi-Bicyclosesquiphellandrene |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 204.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 204.188 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 204.35 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -4.0020134 |
| Inchi | InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,12-14H,3,5-8H2,1-2,4H3 |
| Smiles | CC1CCC(C2=CC(=C)CCC12)C(C)C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Sesquiterpenoids |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Millefolium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644015 - 2. Outgoing r'ship
FOUND_INto/from Artemisia Argyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Aster Ageratoides (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9699408 - 4. Outgoing r'ship
FOUND_INto/from Chromolaena Odorata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2011.10643925 - 5. Outgoing r'ship
FOUND_INto/from Citrus Aurantium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Cupressus Sempervirens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700034 - 7. Outgoing r'ship
FOUND_INto/from Cymbopogon Flexuosus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1559105 - 8. Outgoing r'ship
FOUND_INto/from Eucalyptus Grandis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2003.9698595 - 9. Outgoing r'ship
FOUND_INto/from Eucalyptus Microtheca (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2003.9698595 - 10. Outgoing r'ship
FOUND_INto/from Eucalyptus Tereticornis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2003.9698595 - 11. Outgoing r'ship
FOUND_INto/from Eugenia Caryopyhllata (Plant) Rel Props:Source_db:npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Foeniculum Vulgare (Plant) Rel Props:Source_db:npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Hypericum Olympicum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.978 - 14. Outgoing r'ship
FOUND_INto/from Illicium Difengpi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Juniperus Communis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700034 - 16. Outgoing r'ship
FOUND_INto/from Juniperus Phoenicea (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9699410 - 17. Outgoing r'ship
FOUND_INto/from Laurus Nobilis (Plant) Rel Props:Source_db:fooddb_chem_all - 18. Outgoing r'ship
FOUND_INto/from Lavandula Angustifolia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3145 - 19. Outgoing r'ship
FOUND_INto/from Lippia Alba (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700402 - 20. Outgoing r'ship
FOUND_INto/from Magnolia Biondii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Magnolia Denudata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Magnolia Kobus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Magnolia Salicifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Magnolia Sprengeri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Melissa Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700034 - 26. Outgoing r'ship
FOUND_INto/from Mentha Rotundifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2015.1108878 - 27. Outgoing r'ship
FOUND_INto/from Murraya Paniculata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1365 - 28. Outgoing r'ship
FOUND_INto/from Ocimum Basilicum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Passiflora Foetida (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2009.10643715 - 30. Outgoing r'ship
FOUND_INto/from Piper Cubeba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Platycladus Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Rosmarinus Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700034 - 33. Outgoing r'ship
FOUND_INto/from Teucrium Polium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.935065 - 34. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all