CID 102004539
PubChem CID: 102004539
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| Compound Synonyms | N-Methoxyanhydrovobasinediol, 125180-42-9, (1S,12S,15Z,16S)-15-ethylidene-3-methoxy-13-methyl-19-oxa-3,13-diazapentacyclo[14.3.1.02,10.04,9.012,17]icosa-2(10),4,6,8-tetraene, FS-9507 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CC3C4CCCCC4CC3C3CCC2C1C3 |
| Np Classifier Class | Corynanthe type |
| Deep Smiles | C/C=CCNC)[C@@H]C[C@@H]6C[C@H]OC6))ccC8)ccn5OC)))cccc6 |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Vobasan alkaloids |
| Scaffold Graph Node Level | CC1CNC2CC3C4CCCCC4NC3C3CC1C2CO3 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 550.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,12S,15Z,16S)-15-ethylidene-3-methoxy-13-methyl-19-oxa-3,13-diazapentacyclo[14.3.1.02,10.04,9.012,17]icosa-2(10),4,6,8-tetraene |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H26N2O2 |
| Scaffold Graph Node Bond Level | C=C1CNC2Cc3c([nH]c4ccccc34)C3CC1C2CO3 |
| Inchi Key | WZEYGSAJRPIRJA-WNVLZHRLSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | n-methoxyanhydrovobasinediol (n-methoxytaberpsychine) |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(C)C, CN(C)C, COC, cn(c)OC |
| Compound Name | CID 102004539 |
| Exact Mass | 338.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.199 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 338.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H26N2O2/c1-4-13-11-22(2)19-9-16-14-7-5-6-8-18(14)23(24-3)21(16)20-10-15(13)17(19)12-25-20/h4-8,15,17,19-20H,9-12H2,1-3H3/b13-4+/t15-,17?,19+,20+/m1/s1 |
| Smiles | C/C=C/1\CN([C@H]2CC3=C([C@@H]4C[C@H]1C2CO4)N(C5=CC=CC=C35)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 Gelsemium Elegans (Plant) Rel Props:Reference:ISBN:9788172362300