Hirsuteine
PubChem CID: 3037151
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| Compound Synonyms | Hirsuteine, 35467-43-7, 3-Epicorynantheine, delta(sup 18)-Hirsutine, 18,19-Didehydrohirsutine, UNII-43X9C2G2W5, 43X9C2G2W5, methyl (E)-2-[(2S,3R,12bR)-3-ethenyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate, (3-beta,16E)-16,17,18,19-Tetradehydro-17-methoxy-corynan-16-carboxylic acid methyl ester, Corynan-16-carboxylic acid, 16,17,18,19-tetradehydro-17-methoxy-, methyl ester, (3-beta,16E)-, Corynan-16-carboxylic acid, 16,17,18,19-tetrahydro-17-methoxy-, methyl ester, (3beta,16E)-, (3beta,16E)-16,17,18,19-Tetradehydro-17-methoxycorynan-16-carboxylic acid methyl ester, CHEBI:80834, DTXSID201046112, HY-N2197, KBA46743, AKOS040760141, NCGC00537969-01, AC-34622, DA-74170, MS-25869, CS-0019505, C16971, Q15634135, CORYNAN-16-CARBOXYLIC ACID, 16,17,18,19-TETRADEHYDRO-17-METHOXY-, METHYL ESTER, (3.BETA.,16E)-, CORYNAN-16-CARBOXYLIC ACID, 16,17,18,19-TETRADEHYDRO-17-METHOXY-, METHYL ESTER, (3beta,16E)-, INDOLO(2,3-A)QUINOLIZINE-2-ACETIC ACID, 3-ETHENYL-1,2,3,4,6,7,12,12B-OCTAHYDRO-.ALPHA.-(METHOXYMETHYLENE)-, METHYL ESTER, (.ALPHA.E,2S,3R,12BR)-, INDOLO(2,3-A)QUINOLIZINE-2-ACETIC ACID, 3-ETHENYL-1,2,3,4,6,7,12,12B-OCTAHYDRO-alpha-(METHOXYMETHYLENE)-, METHYL ESTER, (alphaE,2S,3R,12BR)- |
|---|---|
| Topological Polar Surface Area | 54.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 604.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | methyl (E)-2-[(2S,3R,12bR)-3-ethenyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C22H26N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | TZUGIFAYWNNSAO-AZQGJTAVSA-N |
| Fcsp3 | 0.4090909090909091 |
| Logs | -3.838 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.451 |
| Compound Name | Hirsuteine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 366.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 366.194 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 366.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.032124866666668 |
| Inchi | InChI=1S/C22H26N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h4-8,13-14,17,20,23H,1,9-12H2,2-3H3/b18-13+/t14-,17-,20+/m0/s1 |
| Smiles | CO/C=C(\[C@H]1C[C@@H]2C3=C(CCN2C[C@@H]1C=C)C4=CC=CC=C4N3)/C(=O)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cestrum Parqui (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Monostroma Nitidum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Uncaria Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Uncaria Rhynchophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Uncaria Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all