2-[[(2R,13bS)-11-hydroxy-2-methoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-12-yl]oxysulfonyl]acetic acid
PubChem CID: 5317202
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 122.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC2C(C1)CCC1CCC3CCCCC312 |
| Np Classifier Class | Indolizidine alkaloids |
| Deep Smiles | CO[C@H]C=CC=CCN[C@]5C9)cccOS=O)=O)CC=O)O)))))ccc6CC%10))))O |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Erythrina alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCN1CCC3CCCCC321 |
| Classyfire Subclass | Erythrinanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 802.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 2-[[(2R,13bS)-11-hydroxy-2-methoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-12-yl]oxysulfonyl]acetic acid |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | -1.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C19H21NO7S |
| Scaffold Graph Node Bond Level | C1=CC2=CCN3CCc4ccccc4C23CC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FESQVDOEHMLQJE-LIRRHRJNSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4210526315789473 |
| Logs | -4.343 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.144 |
| Synonyms | erysothiopine |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)O, CC=C(C)C=CC, CN(C)C, COC, cO, cOS(C)(=O)=O |
| Compound Name | 2-[[(2R,13bS)-11-hydroxy-2-methoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-12-yl]oxysulfonyl]acetic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 407.104 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 407.104 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 407.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.3694746285714292 |
| Inchi | InChI=1S/C19H21NO7S/c1-26-14-3-2-13-5-7-20-6-4-12-8-16(21)17(9-15(12)19(13,20)10-14)27-28(24,25)11-18(22)23/h2-3,5,8-9,14,21H,4,6-7,10-11H2,1H3,(H,22,23)/t14-,19-/m0/s1 |
| Smiles | CO[C@@H]1C[C@@]23C(=CCN2CCC4=CC(=C(C=C34)OS(=O)(=O)CC(=O)O)O)C=C1 |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lysine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Erythrina Abyssinica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Erythrina Arborescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Erythrina Folkersii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Erythrina Fusca (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 5. Outgoing r'ship
FOUND_INto/from Erythrina Glauca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Erythrina Lithosperma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Erythrina Salviiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Erythrina Variegata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all