Neoprocurcumenol
PubChem CID: 14543200
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| Compound Synonyms | Neoprocurcumenol, 102130-91-6, (3S,3aS)-3-hydroxy-3,8-dimethyl-5-propan-2-ylidene-2,3a,4,7-tetrahydro-1H-azulen-6-one, DTXSID401019969, (1S)-7-Isopropylidene-1,2,3,5,6,7,8,8abeta-octahydro-1beta-hydroxy-1,4-dimethylazulen-6-one, DTXCID301477829, HY-N8585, AKOS040762108, FS-7986, CS-0148669, (1S,8aS)-1-hydroxy-1,4-dimethyl-7-(propan-2-ylidene)-3,5,8,8a-tetrahydro-2H-azulen-6-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCC2CC1C |
| Np Classifier Class | Guaiane sesquiterpenoids |
| Deep Smiles | CC=CC[C@H]C=CCC7=O)))C))CC[C@]5C)O))))))))C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CC2CCCC2CCC1O |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 424.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3S,3aS)-3-hydroxy-3,8-dimethyl-5-propan-2-ylidene-2,3a,4,7-tetrahydro-1H-azulen-6-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O2 |
| Scaffold Graph Node Bond Level | C=C1CC2CCCC2=CCC1=O |
| Inchi Key | DAUDFKSHOYLOOB-ZFWWWQNUSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | neoprocurcumenol |
| Esol Class | Soluble |
| Functional Groups | CC(=O)C(C)=C(C)C, CC(C)=C(C)C, CO |
| Compound Name | Neoprocurcumenol |
| Exact Mass | 234.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 234.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H22O2/c1-9(2)12-8-13-11(5-6-15(13,4)17)10(3)7-14(12)16/h13,17H,5-8H2,1-4H3/t13-,15-/m0/s1 |
| Smiles | CC1=C2CC[C@]([C@H]2CC(=C(C)C)C(=O)C1)(C)O |
| 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 Curcuma Aromatica (Plant) Rel Props:Reference:ISBN:9788185042145