Alamarine
PubChem CID: 442157
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| Compound Synonyms | Alamarine, 77156-18-4, CHEBI:2534, 2-hydroxy-12-[(1R)-1-hydroxyethyl]-3-methoxy-5,6-dihydroisoquinolino[2,1-b][2,7]naphthyridin-8-one, DTXSID70331752, 2-hydroxy-12-[(1R)-1-hydroxyethyl]-3-methoxy-5,6-dihydro-8H-isoquinolino[2,1-b][2,7]naphthyridin-8-one, 2-hydroxy-12-((1R)-1-hydroxyethyl)-3-methoxy-5,6-dihydro-8H-isoquinolino(2,1-b)(2,7)naphthyridin-8-one, 2-hydroxy-12-((1R)-1-hydroxyethyl)-3-methoxy-5,6-dihydroisoquinolino(2,1-b)(2,7)naphthyridin-8-one, C09326, DTXCID20282846, Q27105710 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 82.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2CC2C3CCCCC3CCC12 |
| Np Classifier Class | Terpenoid tetrahydroisoquinoline alkaloids |
| Deep Smiles | COcccCCnc-c6cc%10O))))cccc6=O))cncc6[C@H]O)C |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Diazanaphthalenes |
| Scaffold Graph Node Level | OC1C2CNCCC2CC2C3CCCCC3CCN12 |
| Classyfire Subclass | Naphthyridines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 566.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 2-hydroxy-12-[(1R)-1-hydroxyethyl]-3-methoxy-5,6-dihydroisoquinolino[2,1-b][2,7]naphthyridin-8-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H18N2O4 |
| Scaffold Graph Node Bond Level | O=c1c2cnccc2cc2n1CCc1ccccc1-2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HDIPTJUHEOGXQC-SNVBAGLBSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2631578947368421 |
| Logs | -3.618 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.189 |
| Synonyms | alamarine |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cO, cOC, cn(c)C, cnc |
| Compound Name | Alamarine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 338.127 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.127 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 338.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.8229506000000004 |
| Inchi | InChI=1S/C19H18N2O4/c1-10(22)14-8-20-9-15-13(14)6-16-12-7-17(23)18(25-2)5-11(12)3-4-21(16)19(15)24/h5-10,22-23H,3-4H2,1-2H3/t10-/m1/s1 |
| Smiles | C[C@H](C1=C2C=C3C4=CC(=C(C=C4CCN3C(=O)C2=CN=C1)OC)O)O |
| Nring | 4.0 |
| 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 Alangium Lamarckii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Alangium Salviifolium (Plant) Rel Props:Reference:ISBN:9788172361150; ISBN:9788185042138