13-nor-Eudesm-4,6-dien-11-one
PubChem CID: 6428351
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| Compound Synonyms | 13-nor-Eudesm-4,6-dien-11-one, MHDZZWJRZISHQQ-AWEZNQCLSA-N |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCCC2C1 |
| Np Classifier Class | Eudesmane sesquiterpenoids |
| Deep Smiles | CC=CC=CCC[C@@]6CCC%10)))C))))C=O)C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC2CCCCC2C1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 360.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 1-[(4aS)-4a,8-dimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-yl]ethanone |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H20O |
| Scaffold Graph Node Bond Level | C1=CC2=CCCCC2CC1 |
| Inchi Key | MHDZZWJRZISHQQ-AWEZNQCLSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 13-nor-eudesma-4,6-dien-11-one |
| Esol Class | Soluble |
| Functional Groups | CC(=O)C(C)=CC(C)=C(C)C |
| Compound Name | 13-nor-Eudesm-4,6-dien-11-one |
| Exact Mass | 204.151 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 204.151 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 204.31 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C14H20O/c1-10-5-4-7-14(3)8-6-12(11(2)15)9-13(10)14/h9H,4-8H2,1-3H3/t14-/m0/s1 |
| Smiles | CC1=C2C=C(CC[C@@]2(CCC1)C)C(=O)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 Chrysopogon Zizanioides (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699129