7-Isopropyl-1,1,4a-trimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
PubChem CID: 86869
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| Compound Synonyms | 7-Isopropyl-1,1,4a-trimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene, 19407-28-4, Dehydroabietan, 1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene, Abieta-8,11,13-riene, QUUCYKKMFLJLFS-UHFFFAOYSA-N, Phenanthrene, 1,2,3,4,4a,9,10,10a-octahydro-1,1,4a-trimethyl-7-(1-methylethyl)-, Phenanthrene, 1,2,3,4,4a,9,10,10a-octahydro-7-isopropyl-1,1,4a-trimethyl- |
|---|---|
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 20.0 |
| Description | Dehydroabietane is a member of the class of compounds known as diterpenoids. Diterpenoids are terpene compounds formed by four isoprene units. Dehydroabietane can be found in lemon balm, which makes dehydroabietane a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 353.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Xlogp | 7.1 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Diterpenoids |
| Molecular Formula | C20H30 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QUUCYKKMFLJLFS-UHFFFAOYSA-N |
| Fcsp3 | 0.7 |
| Logs | -6.892 |
| Rotatable Bond Count | 1.0 |
| Logd | 5.362 |
| Synonyms | 8,11,13-Abietatriene, Abieta-8,11,13-triene, Abietane, dehydro-, Abietatriene, Abitatriene, Ar-abietatriene, Dehydroabietan, Dehydroabietane, Podocarpa-8,11,13-triene, 13-isopropyl- |
| Compound Name | 7-Isopropyl-1,1,4a-trimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 270.235 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 270.235 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 270.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homopolycyclic compounds |
| Esol | -6.126952 |
| Inchi | InChI=1S/C20H30/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h7,9,13-14,18H,6,8,10-12H2,1-5H3 |
| Smiles | CC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2)(C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Melissa Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Mentha Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Mentha Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients