Demethylhomolycorine
PubChem CID: 15582599
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| Compound Synonyms | demethylhomolycorine |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 56.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC3CCCC3C2C2CCCCC12 |
| Np Classifier Class | Amarylidaceae alkaloids |
| Deep Smiles | COccc[C@H][C@@H]CC=C[C@H]6NCC5)))))))OC=O)c6cc%10OC |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Amaryllidaceae alkaloids |
| Scaffold Graph Node Level | OC1OC2CCC3CCNC3C2C2CCCCC12 |
| Classyfire Subclass | Homolycorine-type amaryllidaceae alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 491.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (5aR,11bR,11cS)-9,10-dimethoxy-2,3,5,5a,11b,11c-hexahydro-1H-isochromeno[3,4-g]indol-7-one |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H19NO4 |
| Scaffold Graph Node Bond Level | O=C1OC2CC=C3CCNC3C2c2ccccc21 |
| Inchi Key | CWTPAHZJVRVPEQ-UHOFOFEASA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | demethylhomolycorine |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CNC, cC(=O)OC, cOC |
| Compound Name | Demethylhomolycorine |
| Exact Mass | 301.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 301.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 301.34 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H19NO4/c1-20-13-7-10-11(8-14(13)21-2)17(19)22-12-4-3-9-5-6-18-16(9)15(10)12/h3,7-8,12,15-16,18H,4-6H2,1-2H3/t12-,15+,16-/m1/s1 |
| Smiles | COC1=C(C=C2C(=C1)[C@H]3[C@@H](CC=C4[C@H]3NCC4)OC2=O)OC |
| 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 Lycoris Radiata (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 2. Outgoing r'ship
FOUND_INto/from Narcissus Tazetta (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279