Nantenine
PubChem CID: 197001
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| Compound Synonyms | Nantenine, O-Methyldomesticine, 2565-01-7, Domestine, Nantenin, Domesticine, O-methyl-, (+)-Domestine, (+)-Nantenine, CHEMBL179440, XE0AU8C122, CHEBI:68992, (12S)-18,19-dimethoxy-13-methyl-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,16,18-hexaene, 4H-Benzo[de][1,3]benzodioxolo[5,6-g]quinoline, 5,6,6a,7-tetrahydro-1,2-dimethoxy-6-methyl-, (6aS)-, Nantenie, CCRIS 3807, NANTEINE, UNII-XE0AU8C122, (+)-Domestine (Nantenine), DOMESTICINE METHYL ETHER, SCHEMBL1254592, DTXSID70180343, WSVWKHTVFGTTKJ-AWEZNQCLSA-N, 6a-alpha-Aporphine, 1,2-dimethoxy-9,10-(methylenedioxy)-, HY-N9141, BDBM50160160, NSC785161, DOMESTICINE METHYL ETHER [MI], AKOS040762093, NSC-785161, CS-0158840, NS00094771, C19985, Q13566119, 6a.alpha.-Aporphine, 1,2-dimethoxy-9,10-(methylenedioxy)-, (S)-1,2-Dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-[1,3]dioxolo[4',5':4,5]benzo[1,2-g]benzo[de]quinoline, (S)-1,2-Dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-9,11-dioxa-6-aza-benzo[fg]cyclopenta[b]anthracene, 1,2-Dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[de][1,3]benzodioxolo[5,6-g]quinoline-, (S)-, 4H-BENZO(DE)(1,3)BENZODIOXOLO(5,6-G)QUINOLINE, 5,6,6A,7-TETRAHYDRO-1,2-METHOXY-6-METHYL-, (6AS)-, 4H-Benzo[de][1,3]benzodioxolo[5,6-g]quinoline, 5,6,6a,7-tetrahydro-1,2-dimethoxy-6-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 | C1CC2CC3CC4CCCC5CCCC(C3CC2C1)C54 |
| Np Classifier Class | Aporphine alkaloids, Isoquinoline alkaloids |
| Deep Smiles | COccOC))cccc6-cccOCOc5cc9C[C@@H]%13NCC%17))C |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Aporphines |
| Scaffold Graph Node Level | C1CC2CCNC3CC4CC5OCOC5CC4C(C1)C23 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 502.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P35348, P28223 |
| Iupac Name | (12S)-18,19-dimethoxy-13-methyl-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,16,18-hexaene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Target Id | NPT1788 |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H21NO4 |
| Scaffold Graph Node Bond Level | c1cc2c3c(c1)-c1cc4c(cc1CC3NCC2)OCO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WSVWKHTVFGTTKJ-AWEZNQCLSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.4 |
| Logs | -3.71 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.968 |
| Synonyms | domesticine methyl ether, nantenine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, c1cOCO1, cOC |
| Compound Name | Nantenine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 339.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 339.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 339.4 |
| 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 | -4.214873800000001 |
| Inchi | InChI=1S/C20H21NO4/c1-21-5-4-11-7-17(22-2)20(23-3)19-13-9-16-15(24-10-25-16)8-12(13)6-14(21)18(11)19/h7-9,14H,4-6,10H2,1-3H3/t14-/m0/s1 |
| Smiles | CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC5=C(C=C43)OCO5)OC)OC |
| 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 Cassytha Filiformis (Plant) Rel Props:Reference:ISBN:9788172363130; ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Corydalis Cava (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Corydalis Ternata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Corydalis Turtschaninovii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Corydalis Yanhusuo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Myrtus Communis (Plant) Rel Props:Reference:ISBN:9788185042145 - 7. Outgoing r'ship
FOUND_INto/from Nandina Domestica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all