(1S,2S,4S,6R,7R,8R,10R,11R)-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecane-6,8-diol
PubChem CID: 101118337
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.9 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC23CCC1CC2C12CCCC(CCC1)C2CC3 |
| Np Classifier Class | Terpenoid alkaloids |
| Deep Smiles | OCCNC[C@]C)CCC[C@]C8)[C@@H]6C[C@H][C@][C@H]6C[C@H]CC6))C=C)[C@H]6O)))))))O |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CC23CCC1CC2C12CCCC(CNC1)C2CC3 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 623.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,2S,4S,6R,7R,8R,10R,11R)-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecane-6,8-diol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H35NO3 |
| Scaffold Graph Node Bond Level | C=C1CC23CCC1CC2C12CCCC(CNC1)C2CC3 |
| Inchi Key | LAGBIQKFHSDYJZ-GADKELDLSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | dihydroajaconine |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CN(C)C, CO |
| Compound Name | (1S,2S,4S,6R,7R,8R,10R,11R)-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecane-6,8-diol |
| Exact Mass | 361.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 361.262 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 361.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H35NO3/c1-14-15-4-7-22(19(14)26)17(10-15)21-6-3-5-20(2,16(21)11-18(22)25)12-23(13-21)8-9-24/h15-19,24-26H,1,3-13H2,2H3/t15-,16+,17-,18+,19+,20-,21-,22+/m0/s1 |
| Smiles | C[C@@]12CCC[C@@]3([C@@H]1C[C@H]([C@]45[C@H]3C[C@H](CC4)C(=C)[C@H]5O)O)CN(C2)CCO |
| 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 Consolida Ajacis (Plant) Rel Props:Reference:ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Inula Helenium (Plant) Rel Props:Reference:ISBN:9788185042084