Metaphanine
PubChem CID: 12312776
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| Compound Synonyms | Metaphanine, Metaphanine [MI], UNII-0GES8NR11A, 0GES8NR11A, 1805-86-3, Hasubanan-7-one, 8,10-epoxy-8-hydroxy-3,4-dimethoxy-17-methyl-, (8beta,10beta)-, Hasubanan-7-one, 8,10-epoxy-8-hydroxy-3,4-dimethoxy-17-methyl-, (8.beta.,10.beta.)-, (1R,8S,10S,11R)-11-hydroxy-3,4-dimethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-12-one, (1R,8S,10S,11R)-11-hydroxy-3,4-dimethoxy-17-methyl-18-oxa-17-azapentacyclo(8.4.3.18,11.01,10.02,7)octadeca-2(7),3,5-trien-12-one, CHEMBL1187163, Q27236754 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 68.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC23CCCC24CC(CC14)C1CCCCC13 |
| Np Classifier Class | Hasubanan alkaloids, Isoquinoline alkaloids |
| Deep Smiles | COcccccc6OC)))[C@@]CCN[C@@]5C[C@@H]9O[C@]5C=O)CC%12)))O))))))C |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Hasubanan alkaloids |
| Scaffold Graph Node Level | OC1CCC23CCNC24CC(OC14)C1CCCCC13 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 613.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,8S,10S,11R)-11-hydroxy-3,4-dimethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-12-one |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 0.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H23NO5 |
| Scaffold Graph Node Bond Level | O=C1CCC23CCNC24CC(OC14)c1ccccc13 |
| Inchi Key | VGXWMITWMBIILG-PZGXJPJSSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | metaphanine |
| Esol Class | Soluble |
| Functional Groups | CC(=O)[C@](C)(O)OC, CN(C)C, cOC |
| Compound Name | Metaphanine |
| Exact Mass | 345.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 345.158 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 345.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H23NO5/c1-20-9-8-17-7-6-14(21)19(22)18(17,20)10-13(25-19)11-4-5-12(23-2)16(24-3)15(11)17/h4-5,13,22H,6-10H2,1-3H3/t13-,17+,18-,19-/m0/s1 |
| Smiles | CN1CC[C@@]23[C@]14C[C@@H](C5=C2C(=C(C=C5)OC)OC)O[C@]4(C(=O)CC3)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 Stephania Japonica (Plant) Rel Props:Reference:ISBN:9788172363130