N-Methylnandigerine
PubChem CID: 3083908
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| Compound Synonyms | N-Methylnandigerine, 5544-68-3, Nandigerine, N-methyl derivative of, 18-methoxy-11-methyl-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, 5H-Benzo(g)-1,3-benzodioxolo(6,5,4-de)quinolin-11-ol, 6,7,7a,8-tetrahydro-12-methoxy-7-methyl-, (S)-, HMS2215P07, 18-methoxy-11-methyl-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, N-Me. Nandigerine, MLS000575005, CHEMBL3194830, DTXSID10970780, HMS3351N11, NCGC00247615-01, SMR000156301, AE-508/21135031, 12-Methoxy-7-methyl-6,7,7a,8-tetrahydro-2H,5H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinolin-11-ol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 51.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCCC3CC4CCCC4C2C13 |
| Np Classifier Class | Aporphine alkaloids, Isoquinoline alkaloids |
| Deep Smiles | COccO)cccc6-ccOCOc5ccc9CC%13)NC)CC6 |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Aporphines |
| Scaffold Graph Node Level | C1CCC2C(C1)CC1NCCC3CC4OCOC4C2C31 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 488.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P02545, B2RXH2, Q96KQ7, O95149, Q9UNA4, P80244, P43220, Q13526, O75874, O95398 |
| Iupac Name | 18-methoxy-11-methyl-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 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Target Id | NPT483, NPT48 |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H19NO4 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CC1NCCc3cc4c(c-2c31)OCO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WOIZHRXESCUSGM-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3684210526315789 |
| Logs | -1.942 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.651 |
| Synonyms | nandigerine, n-methyl |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, c1cOCO1, cO, cOC |
| Compound Name | N-Methylnandigerine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 325.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 325.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 325.4 |
| 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 | -4.000856800000001 |
| Inchi | InChI=1S/C19H19NO4/c1-20-6-5-11-8-14-19(24-9-23-14)17-15(11)12(20)7-10-3-4-13(21)18(22-2)16(10)17/h3-4,8,12,21H,5-7,9H2,1-2H3 |
| Smiles | CN1CCC2=CC3=C(C4=C2C1CC5=C4C(=C(C=C5)O)OC)OCO3 |
| Nring | 5.0 |
| 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 Hernandia Guianensis (Plant) Rel Props:Reference:ISBN:9788185042053 - 2. Outgoing r'ship
FOUND_INto/from Hernandia Nymphaeifolia (Plant) Rel Props:Reference:ISBN:9788185042053 - 3. Outgoing r'ship
FOUND_INto/from Lindera Megaphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all