(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(7-methoxy-1-methyl-9H-pyrido[3,4-b]indol-8-yl)oxy]oxane-3,4,5-triol
PubChem CID: 11972453
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 137.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCC3C4CCCCC4CC23)CC1 |
| Np Classifier Class | Carboline alkaloids |
| Deep Smiles | OC[C@H]O[C@@H]OccOC))cccc6[nH]cc5ccnc6C)))))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC(OC2CCCC3C4CCNCC4NC23)OC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 540.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(7-methoxy-1-methyl-9H-pyrido[3,4-b]indol-8-yl)oxy]oxane-3,4,5-triol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 0.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H22N2O7 |
| Scaffold Graph Node Bond Level | c1cc(OC2CCCCO2)c2[nH]c3cnccc3c2c1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DCCRHRRPKQISNG-ZIIYPAMZSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4210526315789473 |
| Logs | -3.501 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.546 |
| Synonyms | ruine |
| Esol Class | Soluble |
| Functional Groups | CO, cOC, cO[C@@H](C)OC, c[nH]c, cnc |
| Compound Name | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(7-methoxy-1-methyl-9H-pyrido[3,4-b]indol-8-yl)oxy]oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 390.143 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.143 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 390.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.6739018285714296 |
| Inchi | InChI=1S/C19H22N2O7/c1-8-13-10(5-6-20-8)9-3-4-11(26-2)18(14(9)21-13)28-19-17(25)16(24)15(23)12(7-22)27-19/h3-6,12,15-17,19,21-25H,7H2,1-2H3/t12-,15-,16+,17-,19+/m1/s1 |
| Smiles | CC1=NC=CC2=C1NC3=C2C=CC(=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Filipendula Ulmaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Peganum Harmala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Rosa Rugosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all