alpha-PHELLANDRENE, (-)-
PubChem CID: 442482
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| Compound Synonyms | 4221-98-1, (R)-(-)-alpha-Phellandrene, (-)-p-Mentha-1,5-diene, (-)-alpha-phellandrene, (R)-alpha-Phellandrene, alpha-Phellandrene l-form, CHEBI:301, (R)-5-Isopropyl-2-methylcyclohexa-1,3-diene, (4R)-p-mentha-1(6),2-diene, (R)-(-)-, A-Phellandrene, l-alpha-phellandrene, (4R)-p-mentha-1,5-diene, UNII-56UV8X65K0, (5R)-2-methyl-5-propan-2-ylcyclohexa-1,3-diene, alpha-PHELLANDRENE, (-)-, (R)-2-methyl-5-(1-methylethyl)-1,3-cyclohexadiene, 56UV8X65K0, (R)-5-Isopropyl-2-methyl-1,3-cyclohexadiene, EINECS 224-167-6, (5R)-5-isopropyl-2-methylcyclohexa-1,3-diene, MFCD00062988, p-Mentha-1,5-diene, (R)-(-)-, (5R)-2-methyl-5-(1-methylethyl)-1,3-cyclohexadiene, 1,3-Cyclohexadiene, 2-methyl-5-(1-methylethyl)-, (5R)-, DTXSID3047053, (5R)-2-methyl-5-(propan-2-yl)cyclohexa-1,3-diene, (R)-a-Phellandrene (Technical Grade), P-MENTHA-1,5-DIENE, (-)-, 1-phellandrene, (-)-5-Isopropyl-2-methyl-1,3-cyclohexadiene, 1,3-Cyclohexadiene, 2-methyl-5-(1-methylethyl)-, (theta)-, (-)-, A-phellandrene, r(-)-alpha-phellandrene, (-)-(R)-.alpha.-Phellandrene, (5R)-2-methyl-5-(1-methylethyl)-1,3-cyclohexadiene, (R)-(-)-p-Metha-1,5-diene, (-)-?-Phellandrene, (R)-+/--Phellandrene, Epitope ID:123896, (-)-(r)-alpha-phellandrene, L-.ALPHA.-PHELLANDRENE, CHEMBL455041, DTXCID1027053, (R)-(-)- alpha -Phellandrene, (-)-.ALPHA.-PHELLANDRENE, .ALPHA.-PHELLANDRENE L-FORM, EAA22198, HY-N9487, p-mentha-1,5-diene,(R)-(-)-, Tox21_302301, .ALPHA.-PHELLANDRENE, (-)-, AKOS040759354, FS-7315, LMPR0102090021, NCGC00256155-01, .ALPHA.-PHELLANDRENE L-FORM [MI], CAS-4221-98-1, CS-0181878, NS00083798, C09875, D91275, Q25933788, (R)-(-)-alpha-Phellandrene, >=95.0% (sum of enantiomers, GC), 224-167-6 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Monocyclic monoterpenoids |
| Deep Smiles | CC=CC[C@@H]C=C6))CC)C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of oils of pimento, bay, Citrus, Juniperus, Mentha, and other essential oils. Oil of Zanthoxylum alatum is a major source (50%). Flavouring agent Phellandrene is the name for a pair of organic compounds that have a similar molecular structure and similar chemical properties. alpha-Phellandrene and beta-phellandrene are cyclic monoterpenes and are double-bond isomers. The phellandrenes are used in fragrances because of their pleasing aromas. (R)-alpha-Phellandrene is found in spearmint, herbs and spices, and pepper (spice). |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 161.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P10275, Q16236 |
| Iupac Name | (5R)-2-methyl-5-propan-2-ylcyclohexa-1,3-diene |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.2 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Monoterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H16 |
| Scaffold Graph Node Bond Level | C1=CCCC=C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OGLDWXZKYODSOB-SNVBAGLBSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6 |
| Logs | -3.629 |
| Rotatable Bond Count | 1.0 |
| State | Liquid |
| Logd | 3.138 |
| Synonyms | (-)-alpha-Phellandrene, (4R)-p-Mentha-1,5-diene, (4R)-p-Mentha-1(6),2-diene, (5R)-2-Methyl-5-(1-methylethyl)-1,3-cyclohexadiene, (5R)-2-Methyl-5-(propan-2-yl)cyclohexa-1,3-diene, (5R)-5-Isopropyl-2-methylcyclohexa-1,3-diene, (R)-(-)-a-Phellandrene, (R)-(-)-alpha-Phellandrene, (R)-(-)-α-phellandrene, (R)-2-Methyl-5-(1-methylethyl)-1,3-cyclohexadiene, (R)-5-Isopropyl-2-methyl-1,3-cyclohexadiene, (R)-5-Isopropyl-2-methylcyclohexa-1,3-diene, a-Phellandrene L-form, alpha-Phellandrene L-form, L-alpha-Phellandrene, α-phellandrene L-form, (R)-(-)-Α-phellandrene, Α-phellandrene L-form, (R)-a-Phellandrene, (R)-Α-phellandrene, (4R)-P-Mentha-1,5-diene, l-alpha-Phellandrene, (-)-p-Mentha-1,5-diene, (R)-(-)-p-Mentha-1,5-diene, (-)-(R)-alpha-Phellandrene, (-)-(R)-α-Phellandrene, (-)-α-Phellandrene, (R)-alpha-Phellandrene, l-α-Phellandrene, p-Mentha-1,5-diene, 2-Methyl-5-(1-methylethyl)-1,3-cyclohexadiene, (±)-alpha-Phellandrene, (±)-α-Phellandrene, alpha-Phellandrene, 5-Isopropyl-2-methyl-1,3-cyclohexadiene, 6-Isopropyl-3-methyl-1,3-Cyclohexadiene, Menthadiene, (-) α-phellandrene, phellandrene, alpha (-) |
| Esol Class | Soluble |
| Functional Groups | CC1=CCCC=C1 |
| Compound Name | alpha-PHELLANDRENE, (-)- |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 136.125 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 136.125 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 136.23 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.6409756 |
| Inchi | InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4-6,8,10H,7H2,1-3H3/t10-/m1/s1 |
| Smiles | CC1=CC[C@@H](C=C1)C(C)C |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Menthane monoterpenoids |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Arborescens (Plant) Rel Props:Source_db:npass_chem_all - 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 Cassia Javanica (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Citrus Medica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Cyperus Rotundus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Desmos Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Eucalyptus Globulus (Plant) Rel Props:Reference:ISBN:9780896038776 - 9. Outgoing r'ship
FOUND_INto/from Houttuynia Cordata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Magnolia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Mentha Spicata (Plant) Rel Props:Source_db:fooddb_chem_all - 12. Outgoing r'ship
FOUND_INto/from Mosla Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Musa Acuminata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Myristica Fragrans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Phellodendron Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Piper Nigrum (Plant) Rel Props:Source_db:fooddb_chem_all - 17. Outgoing r'ship
FOUND_INto/from Platycladus Orientalis (Plant) Rel Props:Source_db:npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Saussurea Costus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Syzygium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Zanthoxylum Acanthopodium (Plant) Rel Props:Reference:ISBN:9788172360818 - 21. Outgoing r'ship
FOUND_INto/from Zanthoxylum Schinifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all