(1S,5S,8R,9S,11R,14R,16S,17R,18R,19S)-10,19-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-one
PubChem CID: 101930090
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 60.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CC3C4CC56CC(C)C7CC5C3C(C1)(C24)C6C7 |
| Np Classifier Class | Terpenoid alkaloids |
| Deep Smiles | O=CC[C@]C)CN[C@H][C@@]C8)[C@@H]6[C@@H]5C[C@][C@H]6[C@H]O)[C@H]C[C@H]%116)O))C=C)C6 |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CC23CC4C5C6CC(O)CC57C(C2CC1CC37)N4C6 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 749.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,5S,8R,9S,11R,14R,16S,17R,18R,19S)-10,19-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H25NO3 |
| Scaffold Graph Node Bond Level | C=C1CC23CC4C5C6CC(=O)CC57C(C2CC1CC37)N4C6 |
| Inchi Key | WCGQPPIMPLNHFG-UVWZWZDJSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | hetisinone |
| Esol Class | Very soluble |
| Functional Groups | C=C(C)C, CC(C)=O, CN(C)C, CO |
| Compound Name | (1S,5S,8R,9S,11R,14R,16S,17R,18R,19S)-10,19-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-one |
| Exact Mass | 327.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 327.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 327.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H25NO3/c1-8-3-19-6-10-15-18(2)4-9(22)5-20(15)16(19)14(24)11(8)13(23)12(19)17(20)21(10)7-18/h10-17,23-24H,1,3-7H2,2H3/t10-,11-,12+,13?,14+,15+,16+,17+,18+,19-,20-/m0/s1 |
| Smiles | C[C@]12CC(=O)C[C@]34[C@@H]1[C@@H]5C[C@]67[C@H]3[C@@H]([C@H](C([C@@H]6[C@H]4N5C2)O)C(=C)C7)O |
| Np Classifier Biosynthetic Pathway | Alkaloids, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Pseudoalkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Heterophyllum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/28457693 - 2. Outgoing r'ship
FOUND_INto/from Delphinium Denudatum (Plant) Rel Props:Reference:ISBN:9788172363130