Cassameridine
PubChem CID: 12302502
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| Compound Synonyms | Cassameridine, CHEBI:132894, 8H-Bis[1,3]benzodioxolo[6,5,4-de:5',6'-g]quinolin-8-one, 5,7,19,21-tetraoxa-13-azahexacyclo[10.10.1.02,10.04,8.016,23.018,22]tricosa-1(23),2,4(8),9,12,14,16,18(22)-octaen-11-one, cassameridin, 8H-bis(1,3)benzodioxolo(6,5,4-de:5',6'-g)quinolin-8-one, 5,7,19,21-tetraoxa-13-azahexacyclo(10.10.1.02,10.04,8.016,23.018,22)tricosa-1(23),2,4(8),9,12,14,16,18(22)-octaen-11-one, 16408-76-7 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CC3CCCC3CC2C2C3CCCC3CC3CCCC1C32 |
| Np Classifier Class | Aporphine alkaloids, Isoquinoline alkaloids |
| Deep Smiles | O=CcccOCOc5cc9-ccc%13nccc6ccc%10OCO5 |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Aporphines |
| Scaffold Graph Node Level | OC1C2CC3OCOC3CC2C2C3OCOC3CC3CCNC1C32 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 556.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7,19,21-tetraoxa-13-azahexacyclo[10.10.1.02,10.04,8.016,23.018,22]tricosa-1(23),2,4(8),9,12,14,16,18(22)-octaen-11-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H9NO5 |
| Scaffold Graph Node Bond Level | O=C1c2cc3c(cc2-c2c4c(cc5ccnc1c25)OCO4)OCO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ANNPRBPTCAXMQI-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1111111111111111 |
| Logs | -7.222 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.983 |
| Synonyms | cassameridine |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, cC(c)=O, cnc |
| Compound Name | Cassameridine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 319.048 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 319.048 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 319.3 |
| 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 |
| Esol | -4.328819733333334 |
| Inchi | InChI=1S/C18H9NO5/c20-17-10-5-12-11(21-6-22-12)4-9(10)15-14-8(1-2-19-16(14)17)3-13-18(15)24-7-23-13/h1-5H,6-7H2 |
| Smiles | C1OC2=C(O1)C=C3C(=C2)C4=C5C(=CC6=C4OCO6)C=CN=C5C3=O |
| 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 Cassytha Filiformis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Stephania Tetrandra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all