Papaveraldine
PubChem CID: 96932
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| Compound Synonyms | Papaveraldine, Xanthaline, 522-57-6, Papaveraldin, (6,7-Dimethoxy-1-isoquinolyl) (3,4-dimethoxyphenyl) ketone, 6,7-Dimethoxy-1-veratroylisoquinoline, (6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methanone, Xanthaline, NSC 94266, MLS001360484, L8825LX0F5, NSC-94266, SMR001223913, Ketone, 6,7-dimethoxy-1-isoquinolyl 3,4-dimethoxyphenyl, Methanone, (6,7-dimethoxy-1-isoquinolinyl)(3,4-dimethoxyphenyl)-, UNII-L8825LX0F5, Xanthaline?, EINECS 208-331-4, NSC 94266, Methanone,(6,7-dimethoxy-1-isoquinolinyl)(3,4-dimethoxyphenyl)-, PAPAVERALDINE [MI], cid_96932, SCHEMBL679695, CHEMBL205040, 6,7-dimethoxy-1-isoquinolyl 3,4-dimethoxyphenyl ketone, BDBM64802, DTXSID90200239, CHEBI:174754, QJTBIAMBPGGIGI-UHFFFAOYSA-N, HMS3053F11, KUC105687N, AAA52257, NSC94266, KSC-6-256, AKOS000277453, 6, 7-Dimethoxy-1-veratroylisoquinoline, NCGC00247279-01, DS-011369, NS00032468, SR-01000855287, 6,7-Dimethoxy-1-(3,4-dimethoxybenzoyl)isoquinoline, Q1689762, SR-01000855287-2, Ketone,7-dimethoxy-1-isoquinolyl 3,4-dimethoxyphenyl, (6,7-Dimethoxy-1-isoquinolyl)(3,4-dimethoxyphenyl)ketone, (6,7-dimethoxy-1-isoquinolyl)-(3,4-dimethoxyphenyl)methanone, (6,7-dimethoxyisoquinolin-1-yl)(3,4-dimethoxyphenyl)methanone, 1-[(3,4-dimethoxyphenyl)carbonyl]-6,7-dimethoxyisoquinoline, Methanone,7-dimethoxy-1-isoquinolinyl)(3,4-dimethoxyphenyl)-, (6,7-dimethoxy-1-isoquinolinyl)-(3,4-dimethoxyphenyl)methanone, (6,7-DIMETHOXY-1-ISOQUINOLINYL)(3,4-DIMETHOXYPHENYL)METHANONE, InChI=1/C20H19NO5/c1-23-15-6-5-13(10-16(15)24-2)20(22)19-14-11-18(26-4)17(25-3)9-12(14)7-8-21-19/h5-11H,1-4H |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(C1CCCCC1)C1CCCC2CCCCC21 |
| Np Classifier Class | Isoquinoline alkaloids |
| Deep Smiles | COcccccc6OC))))C=O)cncccc6ccOC))cc6)OC |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Isoquinolines and derivatives |
| Scaffold Graph Node Level | OC(C1CCCCC1)C1NCCC2CCCCC21 |
| Classyfire Subclass | Benzylisoquinolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 473.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P22303, P62136, Q9BPW0, Q962Y6, Q9Y468, Q96LD8, Q9BQF6, Q9GZR1, Q96QE3, O14727, Q9UNA4, Q9Y253, P42574, Q99700, P43220, P63092, O42275, Q9NUW8, O94782, O96028 |
| Iupac Name | (6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methanone |
| Prediction Hob | 1.0 |
| Class | Isoquinolines and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Target Id | NPT864, NPT1255, NPT1256, NPT1257, NPT979, NPT4674, NPT4675 |
| Xlogp | 3.7 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Benzylisoquinolines |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H19NO5 |
| Scaffold Graph Node Bond Level | O=C(c1ccccc1)c1nccc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QJTBIAMBPGGIGI-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.2 |
| Logs | -4.255 |
| Rotatable Bond Count | 6.0 |
| State | Solid |
| Logd | 2.88 |
| Synonyms | (6,7-Dimethoxy-1-isoquinolyl) (3,4-dimethoxyphenyl) ketone, 6, 7-Dimethoxy-1-veratroylisoquinoline, 6,7-Dimethoxy-1-(3,4-dimethoxybenzoyl)isoquinoline, 6,7-Dimethoxy-1-veratroylisoquinoline, Ketone, 6,7-dimethoxy-1-isoquinolyl 3,4-dimethoxyphenyl, Papaveraldin, Xanthaline, Xanthaline?, Papaveraldine, papaveraldine |
| Esol Class | Moderately soluble |
| Functional Groups | cC(c)=O, cOC, cnc |
| Compound Name | Papaveraldine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 353.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 353.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 353.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -4.396103415384616 |
| Inchi | InChI=1S/C20H19NO5/c1-23-15-6-5-13(10-16(15)24-2)20(22)19-14-11-18(26-4)17(25-3)9-12(14)7-8-21-19/h5-11H,1-4H3 |
| Smiles | COC1=C(C=C(C=C1)C(=O)C2=NC=CC3=CC(=C(C=C32)OC)OC)OC |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzylisoquinolines |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Microstigma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Chrozophora Prostrata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Papaver Sommiferum (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Papaver Somniferum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Vicia Faba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all