(S)-Nandigerine
PubChem CID: 422682
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| Compound Synonyms | (S)-Nandigerine, Nandigerine, (+)-Nandigerine, 18-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.0^{2,6}.0^{8,20}.0^{14,19}]icosa-1(20),2(6),7,14,16,18-hexaen-17-ol, 18-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-17-ol, 18-methoxy-3,5-dioxa-11-azapentacyclo(10.7.1.0^(2,6).0^(8,20).0^(14,19))icosa-1(20),2(6),7,14,16,18-hexaen-17-ol, 18-methoxy-3,5-dioxa-11-azapentacyclo(10.7.1.02,6.08,20.014,19)icosa-1(20),2(6),7,14(19),15,17-hexaen-17-ol, CHEBI:174972 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 60.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCCC3CC4CCCC4C2C13 |
| Np Classifier Class | Aporphine alkaloids, Isoquinoline alkaloids |
| Deep Smiles | COccO)cccc6-ccCC6)NCCc6ccc%10OCO5 |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Aporphines |
| Description | Alkaloid from Laurus nobilis (bay laurel). (S)-Nandigerine is found in tea, sweet bay, and herbs and spices. |
| Scaffold Graph Node Level | C1CCC2C(C1)CC1NCCC3CC4OCOC4C2C31 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 460.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 18-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-17-ol |
| Prediction Hob | 1.0 |
| Class | Aporphines |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.4 |
| Superclass | Alkaloids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H17NO4 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CC1NCCc3cc4c(c-2c31)OCO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CFUKKPQRQGCLAT-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -2.135 |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Logd | 2.363 |
| Synonyms | (+)-Nandigerine, Hernangerine, Nandigerine, (+)-nandigerine, hernangerine, nandigerine, nandigerine, (+) |
| Substituent Name | Aporphine, Benzylisoquinoline, Phenanthrene, Benzoquinoline, 2-naphthol, Tetrahydroisoquinoline, Quinoline, Naphthalene, Methoxyphenol, Benzodioxole, Anisole, Aralkylamine, Alkyl aryl ether, Benzenoid, Oxacycle, Azacycle, Organoheterocyclic compound, Secondary amine, Ether, Secondary aliphatic amine, Acetal, Hydrocarbon derivative, Organooxygen compound, Organonitrogen compound, Amine, Aromatic heteropolycyclic compound |
| Esol Class | Soluble |
| Functional Groups | CNC, c1cOCO1, cO, cOC |
| Compound Name | (S)-Nandigerine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 311.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 311.116 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 311.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.6338763565217396 |
| Inchi | InChI=1S/C18H17NO4/c1-21-17-12(20)3-2-9-6-11-14-10(4-5-19-11)7-13-18(23-8-22-13)16(14)15(9)17/h2-3,7,11,19-20H,4-6,8H2,1H3 |
| Smiles | COC1=C(C=CC2=C1C3=C4C(C2)NCCC4=CC5=C3OCO5)O |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Aporphines |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Hernandia Guianensis (Plant) Rel Props:Reference:ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Hernandia Nymphaeifolia (Plant) Rel Props:Reference:ISBN:9788185042084 - 3. Outgoing r'ship
FOUND_INto/from Laurus Nobilis (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Magnolia Obovata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Magnolia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all