Kalbreclasine
PubChem CID: 441595
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| Compound Synonyms | Kalbreclasine, 98900-01-7, DTXSID20331601, (2S,3S,4S,4aR)-3,4,7-trihydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one, C08529, CHEBI:6101, DTXCID30282695, (2S,3S,4S,4aR)-3,4,7-trihydroxy-2-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)oxy-3,4,4a,5-tetrahydro-2H-(1,3)dioxolo(4,5-j)phenanthridin-6-one, (2S,3S,4S,4aR)-3,4,7-trihydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one, Q27107071 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 208.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCC(CC3CCCCC3)CC2C2CC3CCCC3CC12 |
| Np Classifier Class | Amarylidaceae alkaloids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@H]C=C[C@H][C@@H][C@@H]6O))O))NC=O)cc6ccOCOc5c9O)))))))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Amaryllidaceae alkaloids |
| Scaffold Graph Node Level | OC1NC2CCC(OC3CCCCO3)CC2C2CC3OCOC3CC12 |
| Classyfire Subclass | Phenanthridine- and phenanthridone-type amaryllidaceae alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 795.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2S,3S,4S,4aR)-3,4,7-trihydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one |
| Veber Rule | False |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | -2.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H23NO12 |
| Scaffold Graph Node Bond Level | O=C1NC2CCC(OC3CCCCO3)C=C2c2cc3c(cc21)OCO3 |
| Inchi Key | SHDYPIISBMIEEN-IVALFBGTSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | kalbreclasine |
| Esol Class | Very soluble |
| Functional Groups | CO, CO[C@@H](C)OC, c1cOCO1, cC(=O)NC, cC(C)=CC, cO |
| Compound Name | Kalbreclasine |
| Exact Mass | 469.122 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 469.122 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 469.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C20H23NO12/c22-3-9-13(24)16(27)17(28)20(33-9)32-7-2-6-5-1-8-18(31-4-30-8)14(25)10(5)19(29)21-11(6)15(26)12(7)23/h1-2,7,9,11-13,15-17,20,22-28H,3-4H2,(H,21,29)/t7-,9+,11+,12+,13+,15-,16-,17+,20+/m0/s1 |
| Smiles | C1OC2=C(O1)C(=C3C(=C2)C4=C[C@@H]([C@H]([C@H]([C@@H]4NC3=O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Scadoxus Multiflorus (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042138