Dihydroatisine
PubChem CID: 21606634
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| Compound Synonyms | Dihydroatisine, DTXSID701102010, NS00094372, (4R,4aR,6aS,7R,9S,10aS,10bS)-Octahydro-7-hydroxy-4-methyl-8-methylene-1H,7H-6a,9-ethano-4,10b-propanobenz[h]isoquinoline-2(3H)-ethanol, 17934-91-7 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 43.7 |
| Hydrogen Bond Donor Count | 2.0 |
| 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]6CC[C@][C@H]6C[C@H]CC6))C=C)[C@H]6O |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CC23CCC1CC2C12CCCC(CNC1)C2CC3 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 591.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,2S,4S,6R,7S,10R,11R)-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H35NO2 |
| Scaffold Graph Node Bond Level | C=C1CC23CCC1CC2C12CCCC(CNC1)C2CC3 |
| Inchi Key | KNYGXNFGZONVKK-BZDFKLGJSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | dihydroatisine |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CN(C)C, CO |
| Compound Name | Dihydroatisine |
| Exact Mass | 345.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 345.267 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 345.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H35NO2/c1-15-16-4-8-21(19(15)25)9-5-17-20(2)6-3-7-22(17,18(21)12-16)14-23(13-20)10-11-24/h16-19,24-25H,1,3-14H2,2H3/t16-,17+,18+,19+,20-,21-,22-/m0/s1 |
| Smiles | C[C@@]12CCC[C@@]3([C@@H]1CC[C@]45[C@H]3C[C@H](CC4)C(=C)[C@H]5O)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 Aconitum Heterophyllum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/18615279