Hernangerine
PubChem CID: 497804
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| Compound Synonyms | Hernangerine, 31520-97-5, L-NANDIGERINE, Nandigerine, (+)-, Hernangerine, (+)-, A8TEX5Y4UN, CHEMBL1190170, DTXSID90185416, NSC785148, NSC785160, NSC-785148, NSC-785160, 6A.ALPHA.-NORAPORPHIN-10-OL, 11-METHOXY-1,2-(METHYLENEDIOXY)-, (12S)-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(19),15,17-hexaen-17-ol, 5H-1,3-Benzodioxolo[6,5,4-de]benzo[g]quinolin-11-ol, 6,7,7a,8-tetrahydro-12-methoxy-, (7aS)-, 5H-BENZO(G)-1,3-BENZODIOXOLO(6,5,4-DE)QUINOLIN-11-OL, 6,7,7A,8-TETRAHYDRO-12-METHOXY-, (7AS)-, 5H-BENZO(G)-1,3-BENZODIOXOLO(6,5,4-DE)QUINOLIN-11-OL, 6,7,7A,8-TETRAHYDRO-12-METHOXY-, (S)- |
|---|---|
| Topological Polar Surface Area | 60.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 460.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (12S)-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 |
| Xlogp | 2.4 |
| Molecular Formula | C18H17NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CFUKKPQRQGCLAT-NSHDSACASA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -4.212 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.101 |
| Compound Name | Hernangerine |
| 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 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.64012595652174 |
| 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/t11-/m0/s1 |
| Smiles | COC1=C(C=CC2=C1C3=C4[C@H](C2)NCCC4=CC5=C3OCO5)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chukrasia Tabularis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hernandia Sonora (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Laurus Nobilis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Lindera Chunii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Magnolia Obovata (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Magnolia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients