Tetraphyllicine
PubChem CID: 6436266
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| Compound Synonyms | TETRAPHYLLICINE, NSC 72114, 509-38-6, DTXSID501319071, Ajmalan-17-ol, 19,20-didehydro-, (17R,19E)-, NSC72114, DTXCID201746796, 808-275-6 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2C3CC45CC3C1CC2C4CC1CCCCC15 |
| Np Classifier Class | Corynanthe type |
| Deep Smiles | C/C=C/CN[C@@H][C@@H][C@H]/6C[C@H]6[C@H][C@@][C@@H]7O))C8)ccN5C))cccc6 |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Ajmaline-sarpagine alkaloids |
| Scaffold Graph Node Level | CC1CN2C3CC45CC3C1CC2C4NC1CCCCC15 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 588.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,9R,10S,12R,13E,16S,17S,18R)-13-ethylidene-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-ol |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H24N2O |
| Scaffold Graph Node Bond Level | C=C1CN2C3CC45CC3C1CC2C4Nc1ccccc15 |
| Inchi Key | VBEQZFNVRMPLSM-MVVFEDHTSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | tetraphyllicine |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C, CN(C)C, CO, cN(C)C |
| Compound Name | Tetraphyllicine |
| Exact Mass | 308.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 308.189 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 308.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H24N2O/c1-3-11-10-22-15-8-12(11)17-16(22)9-20(19(17)23)13-6-4-5-7-14(13)21(2)18(15)20/h3-7,12,15-19,23H,8-10H2,1-2H3/b11-3-/t12-,15-,16-,17-,18-,19+,20+/m0/s1 |
| Smiles | C/C=C\1/CN2[C@H]3C[C@@H]1[C@H]4[C@@H]2C[C@@]5([C@H]3N(C6=CC=CC=C65)C)[C@@H]4O |
| 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 Rauvolfia Serpentina (Plant) Rel Props:Reference:https://doi.org/10.1186/s12906-015-0683-7 - 2. Outgoing r'ship
FOUND_INto/from Rauvolfia Tetraphylla (Plant) Rel Props:Reference:ISBN:9788172361150