Nandinine
PubChem CID: 12313091
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| Compound Synonyms | Nandinine, (+)-Nandinin, S-Tetrahydroberberrubine, Nandinine [MI], (+)-Tetrahydroberberrubine, Nandinine, (+)-, (S)-nandinine, 572-76-9, UNII-7T6VF792DB, 10-Methoxy-2,3-(methylenedioxy)berbin-9-ol, 7T6VF792DB, CHEMBL2314732, (13aS)-5,8,13,13a-Tetrahydro-10-methoxy-6H-benzo(g)-1,3-benzodioxolo(5,6-a)quinolizin-9-ol, 6H-Benzo(g)-1,3-benzodioxolo(5,6-a)quinolizin-9-ol, 5,8,13,13a-tetrahydro-10-methoxy-, (13aS)-, (+)-nandinine, SCHEMBL905060, CHEBI:132749, DTXSID301024074, BDBM50424073, PD119743, C21370, Q27225637, (13aS)-10-methoxy-5,8,13,13a-tetrahydro-2H,6H-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-9-ol, (1S)-17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-ol |
|---|---|
| Topological Polar Surface Area | 51.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 474.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (1S)-17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-ol |
| Prediction Hob | 1.0 |
| Target Id | NPT677, NPT242 |
| Xlogp | 2.8 |
| Molecular Formula | C19H19NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PQECCKIOFCWGRJ-HNNXBMFYSA-N |
| Fcsp3 | 0.3684210526315789 |
| Logs | -2.482 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.706 |
| Compound Name | Nandinine |
| 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 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9126568000000006 |
| Inchi | InChI=1S/C19H19NO4/c1-22-16-3-2-11-6-15-13-8-18-17(23-10-24-18)7-12(13)4-5-20(15)9-14(11)19(16)21/h2-3,7-8,15,21H,4-6,9-10H2,1H3/t15-/m0/s1 |
| Smiles | COC1=C(C2=C(C[C@H]3C4=CC5=C(C=C4CCN3C2)OCO5)C=C1)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Argemone Mexicana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eschscholzia Californica (Plant) Rel Props:Source_db:cmaup_ingredients