Flexinine
PubChem CID: 398936
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| Compound Synonyms | flexinine, 509-88-6, 1,2-Epoxycrinan-3-ol (1beta,2beta,3alpha)-, Crinan-3-ol, 1,2-epoxy-, (1beta,2beta,3alpha)-, (1S,13R,15R,16S,18R)-5,7,17-trioxa-12-azahexacyclo(10.6.2.01,13.02,10.04,8.016,18)icosa-2,4(8),9-trien-15-ol, (1S,13R,15R,16S,18R)-5,7,17-trioxa-12-azahexacyclo[10.6.2.01,13.02,10.04,8.016,18]icosa-2,4(8),9-trien-15-ol, 1,2-Epoxycrinan-3-ol, CHEMBL1997786, DTXSID00965140, NSC709250, NSC-709250, NCI60_038565 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 54.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CC4CCC5(C4CCC4CC45)C3CC2C1 |
| Np Classifier Class | Isoquinoline alkaloids |
| Deep Smiles | O[C@@H]C[C@H]NCC[C@]5[C@@H][C@H]9O3)))ccC7)cccc6)OCO5 |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Amaryllidaceae alkaloids |
| Scaffold Graph Node Level | C1OC2CC3CN4CCC5(C3CC2O1)C1OC1CCC45 |
| Classyfire Subclass | Crinine- and haemanthamine-type amaryllidaceae alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 487.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,13R,15R,16S,18R)-5,7,17-trioxa-12-azahexacyclo[10.6.2.01,13.02,10.04,8.016,18]icosa-2,4(8),9-trien-15-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 0.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H17NO4 |
| Scaffold Graph Node Bond Level | c1c2c(cc3c1OCO3)C13CCN(C2)C1CCC1OC13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WWSZBGJLESQTHB-DMHMKPBJSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.625 |
| Logs | -3.98 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.93 |
| Synonyms | flexinine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, CO, C[C@H]1O[C@H]1C, c1cOCO1 |
| Compound Name | Flexinine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 287.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 287.116 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 287.31 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.3871815714285716 |
| Inchi | InChI=1S/C16H17NO4/c18-10-5-13-16(15-14(10)21-15)1-2-17(13)6-8-3-11-12(4-9(8)16)20-7-19-11/h3-4,10,13-15,18H,1-2,5-7H2/t10-,13-,14+,15+,16+/m1/s1 |
| Smiles | C1CN2CC3=CC4=C(C=C3[C@]15[C@H]2C[C@H]([C@H]6[C@@H]5O6)O)OCO4 |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Crinum Latifolium (Plant) Rel Props:Reference:ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Crinum Zeylanicum (Plant) Rel Props:Reference:ISBN:9788172362133 - 3. Outgoing r'ship
FOUND_INto/from Neorautanenia Mitis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all