Cassamedine
PubChem CID: 12302501
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| Compound Synonyms | Cassamedine, 16408-75-6, 17-methoxy-5,7,19,21-tetraoxa-13-azahexacyclo(10.10.1.02,10.04,8.016,23.018,22)tricosa-1(22),2,4(8),9,12,14,16(23),17-octaen-11-one, 17-methoxy-5,7,19,21-tetraoxa-13-azahexacyclo[10.10.1.02,10.04,8.016,23.018,22]tricosa-1(22),2,4(8),9,12,14,16(23),17-octaen-11-one, RAA40875, AKOS040763149, CS-0203776 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 76.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CC3CCCC3CC2C2C3CCCC3CC3CCCC1C32 |
| Np Classifier Class | Aporphine alkaloids |
| Deep Smiles | COccOCOc5c-cccOCOc5cc9C=O)cc%13c%20ccn6 |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Aporphines |
| Scaffold Graph Node Level | OC1C2CC3OCOC3CC2C2C3OCOC3CC3CCNC1C32 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 601.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 17-methoxy-5,7,19,21-tetraoxa-13-azahexacyclo[10.10.1.02,10.04,8.016,23.018,22]tricosa-1(22),2,4(8),9,12,14,16(23),17-octaen-11-one |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H11NO6 |
| Scaffold Graph Node Bond Level | O=C1c2cc3c(cc2-c2c4c(cc5ccnc1c25)OCO4)OCO3 |
| Inchi Key | DQFLZSJFIQYSGC-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | alkaloids-cassamedine, cassamedine |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, cC(c)=O, cOC, cnc |
| Compound Name | Cassamedine |
| Exact Mass | 349.059 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 349.059 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 349.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H11NO6/c1-22-17-8-2-3-20-15-13(8)14(18-19(17)26-7-25-18)9-4-11-12(24-6-23-11)5-10(9)16(15)21/h2-5H,6-7H2,1H3 |
| Smiles | COC1=C2C(=C3C4=CC5=C(C=C4C(=O)C6=NC=CC1=C36)OCO5)OCO2 |
| 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 Cassytha Filiformis (Plant) Rel Props:Reference:ISBN:9788185042053