Alangimarine
PubChem CID: 442160
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| Compound Synonyms | Alangimarine, 77156-16-2, 12-ethenyl-2-hydroxy-3-methoxy-5,6-dihydroisoquinolino[2,1-b][2,7]naphthyridin-8-one, 12-ethenyl-2-hydroxy-3-methoxy-5,6-dihydro-8H-isoquinolino[2,1-b][2,7]naphthyridin-8-one, C09329, CHEBI:2537, DTXSID90331754, Q27105713, 2-hydroxy-3-methoxy-12-vinyl-5,6-dihydro-8H-isoquinolino[2,1-b][2,7]naphthyridin-8-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 62.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CC2C3CCCCC3CCC12 |
| Np Classifier Class | Isoquinoline alkaloids, Terpenoid tetrahydroisoquinoline alkaloids |
| Deep Smiles | COcccCCnc-c6cc%10O))))cccc6=O))cncc6C=C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Diazanaphthalenes |
| Scaffold Graph Node Level | OC1C2CNCCC2CC2C3CCCCC3CCN12 |
| Classyfire Subclass | Naphthyridines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 561.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 12-ethenyl-2-hydroxy-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 | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H16N2O3 |
| Scaffold Graph Node Bond Level | O=c1c2cnccc2cc2n1CCc1ccccc1-2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JWOCTFIJQXTYOK-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1578947368421052 |
| Logs | -3.466 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.916 |
| Synonyms | alangimarine |
| Esol Class | Soluble |
| Functional Groups | c=O, cC=C, cO, cOC, cn(c)C, cnc |
| Compound Name | Alangimarine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 320.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 320.116 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 320.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.524790933333334 |
| Inchi | InChI=1S/C19H16N2O3/c1-3-11-9-20-10-15-13(11)7-16-14-8-17(22)18(24-2)6-12(14)4-5-21(16)19(15)23/h3,6-10,22H,1,4-5H2,2H3 |
| Smiles | COC1=C(C=C2C(=C1)CCN3C2=CC4=C(C3=O)C=NC=C4C=C)O |
| Nring | 1.0 |
| 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:Source_db:npass_chem_all