[(1S,3R,5S,8S,9R,11R,14R,16S,17R,18S,19S)-9,10,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] acetate
PubChem CID: 102066560
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 90.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC23CC4C5CC6CCCC7(C64)C5C2CC1CC37 |
| Np Classifier Class | Terpenoid alkaloids |
| Deep Smiles | CC=O)O[C@@H]C[C@]C)CN[C@H][C@@]C8)[C@@H]6[C@@H]5C[C@][C@H]6[C@H]O)[C@H]C[C@]%116O))O))C=C)C6 |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CC23CC4C5C6CCCC57C(C2CC1CC37)N4C6 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 860.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,3R,5S,8S,9R,11R,14R,16S,17R,18S,19S)-9,10,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H29NO5 |
| Scaffold Graph Node Bond Level | C=C1CC23CC4C5C6CCCC57C(C2CC1CC37)N4C6 |
| Inchi Key | XGTNTUKODZZCGL-YFTYYDBQSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | acorine |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC(=O)OC, CN(C)C, CO |
| Compound Name | [(1S,3R,5S,8S,9R,11R,14R,16S,17R,18S,19S)-9,10,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] acetate |
| Exact Mass | 387.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 387.205 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 387.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H29NO5/c1-9-4-20-7-12-15-19(3)5-11(28-10(2)24)6-21(15)16(20)14(25)13(9)17(26)22(20,27)18(21)23(12)8-19/h11-18,25-27H,1,4-8H2,2-3H3/t11-,12+,13-,14-,15-,16-,17?,18+,19-,20-,21+,22+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@@]2(CN3[C@@H]4[C@H]2[C@]5(C1)[C@H]3[C@]6(C([C@H]7[C@H]([C@@H]5[C@]6(C4)CC7=C)O)O)O)C |
| 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 Acorus Calamus (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279