16-Hydroxy-16,22-dihydroapparicine
PubChem CID: 13783715
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| Compound Synonyms | 16-hydroxy-16,22-dihydroapparicine, (12S,13S,14E)-14-Ethylidene-12-methyl-1,10-diazatetracyclo[11.2.2.03,11.04,9]heptadeca-3(11),4,6,8-tetraen-12-ol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 39.3 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC1CC1CC3CCCCC3C1C2 |
| Np Classifier Class | Corynanthe type |
| Deep Smiles | C/C=C/CNCC[C@@H]/6[C@]C)O)ccC8)cc[nH]5)cccc6 |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Vallesaman alkaloids |
| Scaffold Graph Node Level | CC1CN2CCC1CC1NC3CCCCC3C1C2 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 448.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (12S,13S,14E)-14-ethylidene-12-methyl-1,10-diazatetracyclo[11.2.2.03,11.04,9]heptadeca-3(11),4,6,8-tetraen-12-ol |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H22N2O |
| Scaffold Graph Node Bond Level | C=C1CN2CCC1Cc1[nH]c3ccccc3c1C2 |
| Inchi Key | PZYMRTAVKVZYMI-MJJYKSKZSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 16-hydroxy-16,22-dihydroapparicine |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C, CN(C)C, CO, c[nH]c |
| Compound Name | 16-Hydroxy-16,22-dihydroapparicine |
| Exact Mass | 282.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 282.173 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 282.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H22N2O/c1-3-12-10-20-9-8-15(12)18(2,21)17-14(11-20)13-6-4-5-7-16(13)19-17/h3-7,15,19,21H,8-11H2,1-2H3/b12-3-/t15-,18-/m0/s1 |
| Smiles | C/C=C\1/CN2CC[C@@H]1[C@](C3=C(C2)C4=CC=CC=C4N3)(C)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Tabernaemontana Divaricata (Plant) Rel Props:Reference:ISBN:9788172362300