Cathaformine
PubChem CID: 15462433
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| Compound Synonyms | cathaformine, methyl (12S)-16-hydroxy-7,17-dimethoxy-3,5-dioxa-11-azapentacyclo(10.7.1.02,6.08,20.014,19)icosa-1,6,8(20),14,16,18-hexaene-11-carboxylate, methyl (12S)-16-hydroxy-7,17-dimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14,16,18-hexaene-11-carboxylate, CHEMBL517848, 196099-32-8 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 86.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCCC3CC4CCCC4C2C13 |
| Np Classifier Class | Aporphine alkaloids, Isoquinoline alkaloids |
| Deep Smiles | COC=O)NCCcc[C@@H]6CcccO)ccc6-c%10ccc%14OC)))OCO5))))))))OC |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Aporphines |
| Scaffold Graph Node Level | C1CCC2C(C1)CC1NCCC3CC4OCOC4C2C31 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 632.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | n.a. |
| Iupac Name | methyl (12S)-16-hydroxy-7,17-dimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14,16,18-hexaene-11-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H21NO7 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CC1NCCc3cc4c(c-2c31)OCO4 |
| Inchi Key | KVWMKVVFUVBYJR-ZDUSSCGKSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | cathaformine |
| Esol Class | Moderately soluble |
| Functional Groups | COC(=O)N(C)C, c1cOCO1, cO, cOC |
| Compound Name | Cathaformine |
| Exact Mass | 399.132 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 399.132 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 399.4 |
| 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/C21H21NO7/c1-25-15-8-12-10(7-14(15)23)6-13-16-11(4-5-22(13)21(24)27-3)18(26-2)20-19(17(12)16)28-9-29-20/h7-8,13,23H,4-6,9H2,1-3H3/t13-/m0/s1 |
| Smiles | COC1=C(C=C2C[C@H]3C4=C(CCN3C(=O)OC)C(=C5C(=C4C2=C1)OCO5)OC)O |
| 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:9788172363130 - 2. Outgoing r'ship
FOUND_INto/from Cassytha Glabella (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Cassytha Melantha (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Persicaria Filiformis (Plant) Rel Props:Reference: