(12S)-4,6,19,21-tetraoxa-13-azahexacyclo[10.10.1.02,10.03,7.016,23.018,22]tricosa-1(23),2(10),3(7),8,16,18(22)-hexaene
PubChem CID: 821351
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | NSC785157, NSC-785157 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 49.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CCCC3C3C2C(C1)CC1CCC2CCCC2C13 |
| Np Classifier Class | Aporphine alkaloids, Isoquinoline alkaloids |
| Deep Smiles | COccO5)c-ccC[C@H]c6cc%10)CCN6)))))))cccc6OCO5 |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Aporphines |
| Scaffold Graph Node Level | C1CC2CC3OCOC3C3C2C(CC2CCC4OCOC4C23)N1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 488.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (12S)-4,6,19,21-tetraoxa-13-azahexacyclo[10.10.1.02,10.03,7.016,23.018,22]tricosa-1(23),2(10),3(7),8,16,18(22)-hexaene |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H15NO4 |
| Scaffold Graph Node Bond Level | c1cc2c(c3c1CC1NCCc4cc5c(c-3c41)OCO5)OCO2 |
| Inchi Key | UXVJNYDGHSTBCL-NSHDSACASA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | ovigerine |
| Esol Class | Soluble |
| Functional Groups | CNC, c1cOCO1 |
| Compound Name | (12S)-4,6,19,21-tetraoxa-13-azahexacyclo[10.10.1.02,10.03,7.016,23.018,22]tricosa-1(23),2(10),3(7),8,16,18(22)-hexaene |
| Exact Mass | 309.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 309.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 309.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H15NO4/c1-2-12-17(22-7-20-12)15-9(1)5-11-14-10(3-4-19-11)6-13-18(16(14)15)23-8-21-13/h1-2,6,11,19H,3-5,7-8H2/t11-/m0/s1 |
| Smiles | C1CN[C@H]2CC3=C(C4=C2C1=CC5=C4OCO5)C6=C(C=C3)OCO6 |
| 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 Hernandia Guianensis (Plant) Rel Props:Reference:ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Hernandia Nymphaeifolia (Plant) Rel Props:Reference:ISBN:9788185042084