10-Hydroxyakuammicine
PubChem CID: 6436282
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| Compound Synonyms | Sewarine, 10-Hydroxyakuammicine, NSC 263476, Curan-17-oic acid, 2,16,19,20-tetradehydro-10-hydroxy-, methyl ester, (19E)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 61.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC34C(CC1CC23)CC1CCCCC14 |
| Np Classifier Class | Corynanthe type, Strychnos type |
| Deep Smiles | COC=O)C=CNcc[C@]5[C@@H]C[C@H]9/C=C/C))/CN6CC9)))))))))cccc6))O |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Strychnos alkaloids |
| Scaffold Graph Node Level | CC1CN2CCC34C(CC1CC23)NC1CCCCC14 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 684.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | methyl (1R,11S,12Z,17S)-12-ethylidene-4-hydroxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H22N2O3 |
| Scaffold Graph Node Bond Level | C=C1CN2CCC34C(=CC1CC23)Nc1ccccc14 |
| Inchi Key | BVYFBTHLXBZJTR-DQRCLVLDSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | sewarine |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C, CN(C)C, cNC(C)=C(C)C(=O)OC, cO |
| Compound Name | 10-Hydroxyakuammicine |
| Exact Mass | 338.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.163 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 338.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H22N2O3/c1-3-11-10-22-7-6-20-14-8-12(23)4-5-15(14)21-18(20)17(19(24)25-2)13(11)9-16(20)22/h3-5,8,13,16,21,23H,6-7,9-10H2,1-2H3/b11-3+/t13-,16-,20+/m0/s1 |
| Smiles | C/C=C/1\CN2CC[C@@]34[C@@H]2C[C@@H]1C(=C3NC5=C4C=C(C=C5)O)C(=O)OC |
| 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 Rhazya Stricta (Plant) Rel Props:Reference:ISBN:9788185042053; ISBN:9788185042084