Verticillatine
PubChem CID: 176717
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Verticillatine (Rauwolfia), 98243-58-4, 18-Norsarpaganium, 17,19-epoxy-19,20-dihydro-10,17-dihydroxy-4,21-dimethyl-, (20beta)-, DTXSID70913355 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 65.5 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1C2CC2C3CCCC4CC2C1CC43 |
| Np Classifier Class | Corynanthe type |
| Deep Smiles | OCOCCCC6CCccCC8)[N+]6C%10C))C)))[nH]cc5ccO)cc6 |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Macroline alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1C2CC2C3COCC4CN2C1CC43 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 587.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,21-dimethyl-18-oxa-11-aza-1-azoniahexacyclo[11.8.0.02,16.04,12.05,10.015,20]henicosa-4(12),5(10),6,8-tetraene-7,17-diol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H25N2O3+ |
| Scaffold Graph Node Bond Level | c1ccc2c3c([nH]c2c1)C1CC2C4COCC2C(C3)[NH+]1C4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FJKICKPAGXMAIN-UHFFFAOYSA-O |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6 |
| Rotatable Bond Count | 0.0 |
| Synonyms | verticillatine |
| Esol Class | Soluble |
| Functional Groups | COC(C)O, C[N+](C)(C)C, cO, c[nH]c |
| Compound Name | Verticillatine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 341.187 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 341.187 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 341.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.4391722 |
| Inchi | InChI=1S/C20H24N2O3/c1-9-14-8-25-20(24)18-12(14)6-17-19-13(7-16(18)22(9,17)2)11-5-10(23)3-4-15(11)21-19/h3-5,9,12,14,16-18,20-21,24H,6-8H2,1-2H3/p+1 |
| Smiles | CC1C2COC(C3C2CC4[N+]1(C3CC5=C4NC6=C5C=C(C=C6)O)C)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Lagerstroemia Indica (Plant) Rel Props:Reference:ISBN:9788172360818 - 2. Outgoing r'ship
FOUND_INto/from Rauvolfia Verticillata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Thevetia Neriifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all