Carpoxidine
PubChem CID: 3085347
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| Compound Synonyms | Carpoxidine, Ophiocarpine N-oxide, (-)-Ophiocarpine N-oxide, 66408-19-3, 6H-Benzo(g)-1,3-benzodioxolo(5,6-a)quinolizin-13-ol, 5,8,13,13a-tetrahydro-9,10-dimethoxy-, 7-oxide, (7S-(7alpha,13alpha,13abeta))-, DTXSID10985056, 9,10-Dimethoxy-7-oxo-5,6,7,8,13,13a-hexahydro-2H-7lambda~5~-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-13-ol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 75.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC2CC3C(CCC4CC5CCCC5CC43)CC2C1 |
| Np Classifier Class | Protoberberine alkaloids, Isoquinoline alkaloids |
| Deep Smiles | COccOC))cccc6C[N+][O-])CCccC6C%10O)))cccc6)OCO5 |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Protoberberine alkaloids and derivatives |
| Scaffold Graph Node Level | C1CCC2CN3CCC4CC5OCOC5CC4C3CC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 563.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 16,17-dimethoxy-13-oxido-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-21-ol |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H21NO6 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CC1c3cc4c(cc3CC[NH+]1C2)OCO4 |
| Inchi Key | OAZLDYLMBSFNAY-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | (-)ophiocarpine n-oxide, carpoxidine |
| Esol Class | Soluble |
| Functional Groups | CO, C[N+](C)(C)[O-], c1cOCO1, cOC |
| Compound Name | Carpoxidine |
| Exact Mass | 371.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 371.137 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 371.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H21NO6/c1-24-15-4-3-12-14(20(15)25-2)9-21(23)6-5-11-7-16-17(27-10-26-16)8-13(11)18(21)19(12)22/h3-4,7-8,18-19,22H,5-6,9-10H2,1-2H3 |
| Smiles | COC1=C(C2=C(C=C1)C(C3C4=CC5=C(C=C4CC[N+]3(C2)[O-])OCO5)O)OC |
| 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 Corydalis Ophiocarpa (Plant) Rel Props:Reference:ISBN:9788185042084