Nardosinonediol
PubChem CID: 134715257
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| Compound Synonyms | Nardosinonediol, 20489-11-6, (3R,4aR,5R)-3-hydroxy-4-(2-hydroxypropan-2-yl)-4a,5-dimethyl-2,3,4,5,6,7-hexahydronaphthalen-1-one, AKOS040762095, FS-6910, DA-75996 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CCCCC12 |
| Np Classifier Class | Nardosinane sesquiterpenoids |
| Deep Smiles | O[C@@H]CC=O)C=CCC[C@H][C@@]6C%10CO)C)C)))C))C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCCC2CCCCC12 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 397.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3R,4aR,5R)-3-hydroxy-4-(2-hydroxypropan-2-yl)-4a,5-dimethyl-2,3,4,5,6,7-hexahydronaphthalen-1-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O3 |
| Scaffold Graph Node Bond Level | O=C1CCCC2CCCC=C12 |
| Inchi Key | DBDGFZLAYDIKSV-ZGEJAQKFSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | nardosinonediol |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C(C)=O, CO |
| Compound Name | Nardosinonediol |
| Exact Mass | 252.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 252.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 252.35 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H24O3/c1-9-6-5-7-10-11(16)8-12(17)13(14(2,3)18)15(9,10)4/h7,9,12-13,17-18H,5-6,8H2,1-4H3/t9-,12-,13?,15+/m1/s1 |
| Smiles | C[C@@H]1CCC=C2[C@]1(C([C@@H](CC2=O)O)C(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 Nardostachys Jatamansi (Plant) Rel Props:Reference:ISBN:9789327275590