(2R,13bS)-11-methoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinoline-2,12-diol
PubChem CID: 21679845
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 52.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1CCC3CCCCC312 |
| Np Classifier Class | Indolizidine alkaloids |
| Deep Smiles | COcccCCN[C@@]c6cc%10O))))C[C@@H]O)C=CC6=CC9 |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Erythrina alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCN1CCC3CCCCC321 |
| Classyfire Subclass | Erythrinanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 488.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,13bS)-11-methoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinoline-2,12-diol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H19NO3 |
| Scaffold Graph Node Bond Level | C1=CC2=CCN3CCc4ccccc4C23CC1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HBCNXWUNPXIERK-GUYCJALGSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4117647058823529 |
| Logs | -2.184 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.248 |
| Synonyms | erysoline |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C=CC, CN(C)C, CO, cO, cOC |
| Compound Name | (2R,13bS)-11-methoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinoline-2,12-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 285.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 285.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 285.34 |
| 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 | -2.5609551714285717 |
| Inchi | InChI=1S/C17H19NO3/c1-21-16-8-11-4-6-18-7-5-12-2-3-13(19)10-17(12,18)14(11)9-15(16)20/h2-3,5,8-9,13,19-20H,4,6-7,10H2,1H3/t13-,17-/m0/s1 |
| Smiles | COC1=C(C=C2C(=C1)CCN3[C@]24C[C@H](C=CC4=CC3)O)O |
| 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 Berteroana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Lepidium Draba (Plant) Rel Props:Reference:ISBN:9788172360481