methyl (1S,6Z,7S,9S,10S,12S,20R)-6-ethylidene-10-hydroxy-13-methyl-11-oxa-4,13-diazahexacyclo[10.7.1.01,10.04,9.07,20.014,19]icosa-14,16,18-triene-20-carboxylate
PubChem CID: 101712482
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 62.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC34C5CCCCC5CC5CC3C2CC1C54 |
| Np Classifier Class | Corynanthe type |
| Deep Smiles | COC=O)[C@][C@H]C[C@H][C@@][C@@]6CCN6C/C/%10=CC)))))))ccN[C@H]%10O7))C))cccc6)))))))O |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Quinolines and derivatives |
| Scaffold Graph Node Level | CC1CN2CCC34C5CCCCC5NC5OC3C2CC1C54 |
| Classyfire Subclass | Benzoquinolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 770.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | methyl (1S,6Z,7S,9S,10S,12S,20R)-6-ethylidene-10-hydroxy-13-methyl-11-oxa-4,13-diazahexacyclo[10.7.1.01,10.04,9.07,20.014,19]icosa-14,16,18-triene-20-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H26N2O4 |
| Scaffold Graph Node Bond Level | C=C1CN2CCC34c5ccccc5NC5OC3C2CC1C54 |
| Inchi Key | YWHJXIKKMXPHRE-OWRVXNJMSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | lanceomigine |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C, CN(C)C, COC(C)=O, cN(C)[C@@H]1CC[C@](C)(O)O1 |
| Compound Name | methyl (1S,6Z,7S,9S,10S,12S,20R)-6-ethylidene-10-hydroxy-13-methyl-11-oxa-4,13-diazahexacyclo[10.7.1.01,10.04,9.07,20.014,19]icosa-14,16,18-triene-20-carboxylate |
| Exact Mass | 382.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 382.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 382.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H26N2O4/c1-4-13-12-24-10-9-20-14-7-5-6-8-16(14)23(2)18-21(20,19(25)27-3)15(13)11-17(24)22(20,26)28-18/h4-8,15,17-18,26H,9-12H2,1-3H3/b13-4+/t15-,17-,18-,20-,21+,22+/m0/s1 |
| Smiles | C/C=C/1\CN2CC[C@]34C5=CC=CC=C5N([C@@H]6[C@]3([C@H]1C[C@H]2[C@]4(O6)O)C(=O)OC)C |
| 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 Hunteria Zeylanica (Plant) Rel Props:Reference:ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Vinca Major (Plant) Rel Props:Reference:ISBN:9788172363093