Premnaspirodiene
PubChem CID: 14355861
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| Compound Synonyms | PREMNASPIRODIENE, (-)-premnaspirodiene, (-)-vetispiradiene, CHEBI:46971, (2R,5S,10R)-6,10-dimethyl-2-(prop-1-en-2-yl)spiro[4.5]dec-6-ene, (3R,5S,6R)-6,10-dimethyl-3-prop-1-en-2-ylspiro[4.5]dec-9-ene, DTXSID90321231, (3R,5S,6R)-6,10-dimethyl-3-prop-1-en-2-ylspiro(4.5)dec-9-ene, (2R,5S,10R)-6,10-dimethyl-2-(prop-1-en-2-yl)spiro(4.5)dec-6-ene, DTXCID10272352, Q27104582, 6BW |
|---|---|
| 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 | C1CCC2(CC1)CCCC2 |
| Np Classifier Class | Spirovetivane sesquiterpenoids |
| Deep Smiles | CC=C)[C@@H]CC[C@]C5)[C@H]C)CCC=C6C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2(CC1)CCCC2 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 297.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3R,5S,6R)-6,10-dimethyl-3-prop-1-en-2-ylspiro[4.5]dec-9-ene |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24 |
| Scaffold Graph Node Bond Level | C1=CC2(CCC1)CCCC2 |
| Inchi Key | WEZDOYDDKIHCLM-RBSFLKMASA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | premnaspirodiene |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, CC=C(C)C |
| Compound Name | Premnaspirodiene |
| 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 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H24/c1-11(2)14-8-9-15(10-14)12(3)6-5-7-13(15)4/h6,13-14H,1,5,7-10H2,2-4H3/t13-,14-,15-/m1/s1 |
| Smiles | C[C@@H]1CCC=C([C@]12CC[C@H](C2)C(=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 Mentha Spicata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1118411 - 2. Outgoing r'ship
FOUND_INto/from Myristica Fragrans (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2017.1322006 - 3. Outgoing r'ship
FOUND_INto/from Premna Corymbosa (Plant) Rel Props:Reference:ISBN:9788172361150 - 4. Outgoing r'ship
FOUND_INto/from Premna Mollissima (Plant) Rel Props:Reference:ISBN:9788185042114 - 5. Outgoing r'ship
FOUND_INto/from Premna Serratifolia (Plant) Rel Props:Reference:ISBN:9788185042138