Crystamidine
PubChem CID: 101922024
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Crystamidine, (+)-Crystamidine, NC303MS62R, UNII-NC303MS62R, 58779-39-8, Erythrinan-8-one, 1,2,6,7,10,11-hexadehydro-3-methoxy-15,16-(methylenebis(oxy))-, (3beta)-, ERYTHRINAN-8-ONE, 1,2,6,7,10,11-HEXADEHYDRO-3-METHOXY-15,16-(METHYLENEBIS(OXY))-, (3.BETA.)-, (1S,19R)-19-methoxy-5,7-dioxa-13-azapentacyclo(11.7.0.01,16.02,10.04,8)icosa-2,4(8),9,11,15,17-hexaen-14-one, (1S,19R)-19-methoxy-5,7-dioxa-13-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,11,15,17-hexaen-14-one, Q27284789 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 48.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCC23C1CCC1CC2CCCC2CC13 |
| Deep Smiles | CO[C@H]C=CC=CC=O)N[C@]5C9)cccOCOc5cc9C=C%13 |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Erythrina alkaloids |
| Scaffold Graph Node Level | OC1CC2CCCCC23C2CC4OCOC4CC2CCN13 |
| Classyfire Subclass | Erythrinanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 639.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,19R)-19-methoxy-5,7-dioxa-13-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,11,15,17-hexaen-14-one |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H15NO4 |
| Scaffold Graph Node Bond Level | O=C1C=C2C=CCCC23c2cc4c(cc2C=CN13)OCO4 |
| Inchi Key | NZMLLYZLUYBOGO-UGSOOPFHSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | (+)-crystamidine, crystamidine |
| Esol Class | Soluble |
| Functional Groups | COC, c1cOCO1, cC=CN1CC(C=CC)=CC1=O |
| Compound Name | Crystamidine |
| Exact Mass | 309.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 309.1 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 309.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H15NO4/c1-21-13-3-2-12-7-17(20)19-5-4-11-6-15-16(23-10-22-15)8-14(11)18(12,19)9-13/h2-8,13H,9-10H2,1H3/t13-,18-/m0/s1 |
| Smiles | CO[C@@H]1C[C@@]23C(=CC(=O)N2C=CC4=CC5=C(C=C34)OCO5)C=C1 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Erythrina Arborescens (Plant) Rel Props:Reference:ISBN:9788185042138