Clerodane
PubChem CID: 21144838
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| Compound Synonyms | CLERODANE, CHEBI:166994, (1S,4aS,5S,6R,8aS)-1,5,6,8a-tetramethyl-5-(3-methylpentyl)-1,2,3,4,4a,6,7,8-octahydronaphthalene |
|---|---|
| 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 | C1CCC2CCCCC2C1 |
| Np Classifier Class | Colensane and Clerodane diterpenoids, Halimane diterpenoids |
| Deep Smiles | CCCCC[C@@]C)[C@H]C)CC[C@@][C@@H]6CCC[C@@H]6C))))))C))))))))C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2CCCCC2C1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 320.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,4aS,5S,6R,8aS)-1,5,6,8a-tetramethyl-5-(3-methylpentyl)-1,2,3,4,4a,6,7,8-octahydronaphthalene |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 8.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H38 |
| Scaffold Graph Node Bond Level | C1CCC2CCCCC2C1 |
| Inchi Key | UKXNCRFTOXSKTE-KFCWCOGWSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | clerodane |
| Esol Class | Poorly soluble |
| Compound Name | Clerodane |
| Exact Mass | 278.297 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 278.297 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 278.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H38/c1-7-15(2)11-13-19(5)17(4)12-14-20(6)16(3)9-8-10-18(19)20/h15-18H,7-14H2,1-6H3/t15?,16-,17+,18+,19-,20-/m0/s1 |
| Smiles | CCC(C)CC[C@]1([C@@H](CC[C@@]2([C@@H]1CCC[C@@H]2C)C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Avena Sativa (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/21130478 - 2. Outgoing r'ship
FOUND_INto/from Dodonaea Viscosa (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/11683136 - 3. Outgoing r'ship
FOUND_INto/from Erigeron Aegyptiacus (Plant) Rel Props:Reference:ISBN:9788172362133 - 4. Outgoing r'ship
FOUND_INto/from Grangea Maderaspatana (Plant) Rel Props:Reference:ISBN:9780387706375 - 5. Outgoing r'ship
FOUND_INto/from Polyalthia Longifolia (Plant) Rel Props:Reference:ISBN:9788183602525 - 6. Outgoing r'ship
FOUND_INto/from Teucrium Chamaedrys (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279