Neolitsine
PubChem CID: 10064778
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| Compound Synonyms | neolitsine, 2466-42-4, (+)-Neolitsine, 5H-Bis[1,3]benzodioxolo[6,5,4-de:5',6'-g]quinoline, 6,7,7a,8-tetrahydro-7-methyl-, (7aS)-, (12S)-13-methyl-5,7,19,21-tetraoxa-13-azahexacyclo[10.10.1.02,10.04,8.016,23.018,22]tricosa-1(23),2,4(8),9,16,18(22)-hexaene, Neolitsin, Neolitsine, (+)-, CHEMBL404684, D9Q6569M3R, DTXSID501317401, HY-N3202, AKOS032948923, FS-9473, [7S,(+)]-6,7,7a,8-Tetrahydro-7-methyl-5H-bis[1,3]benzodioxolo[6,5,4-de:5',6'-g]quinoline, CS-0023566, 6aalpha-Aporphine, 1,2:9,10-bis(methylenedioxy)-, (7aS)-6,7,7a,8-Tetrahydro-7-methyl-5H-bis[1,3]benzodioxolo[6,5,4-de:5',6'-g]quinoline, (12S)-13-methyl-5,7,19,21-tetraoxa-13-azahexacyclo[10.10.1.0(2),(1)?.0?,?.0(1)?,(2)(3).0(1)?,(2)(2)]tricosa-1(22),2,4(8),9,16(23),17-hexaene, 5H-Bis[1,3]benzodioxolo[6,5,4-de:5',6'-g]quinoline, 6,7,7a,8-tetrahydro-7-methyl-, (S)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CC4CCCC5CC6CCCC6C(C3CC2C1)C54 |
| Np Classifier Class | Aporphine alkaloids, Isoquinoline alkaloids |
| Deep Smiles | CNCCcc[C@@H]6CcccOCOc5cc9-c%13ccc%17)OCO5 |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Aporphines |
| Scaffold Graph Node Level | C1CC2CC3OCOC3C3C4CC5OCOC5CC4CC(N1)C23 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 516.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (12S)-13-methyl-5,7,19,21-tetraoxa-13-azahexacyclo[10.10.1.02,10.04,8.016,23.018,22]tricosa-1(23),2,4(8),9,16,18(22)-hexaene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H17NO4 |
| Scaffold Graph Node Bond Level | c1c2c(cc3c1OCO3)-c1c3c(cc4c1C(C2)NCC4)OCO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GKEOKAJRKHTDOS-ZDUSSCGKSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3684210526315789 |
| Logs | -4.548 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.771 |
| Synonyms | neolitsine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, c1cOCO1 |
| Compound Name | Neolitsine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 323.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 323.116 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 323.3 |
| 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 | -4.180307200000001 |
| Inchi | InChI=1S/C19H17NO4/c1-20-3-2-10-5-16-19(24-9-23-16)18-12-7-15-14(21-8-22-15)6-11(12)4-13(20)17(10)18/h5-7,13H,2-4,8-9H2,1H3/t13-/m0/s1 |
| Smiles | CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=CC6=C(C=C54)OCO6)OCO3 |
| Nring | 6.0 |
| 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 Cassytha Filiformis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Laurus Nobilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Neolitsea Pulchella (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Schisandra Nigra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all