Isocorynantheidine
PubChem CID: 10948612
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| Compound Synonyms | Isocorynantheidine, 3-Isocorynantheidine, 2CB4G689XT, UNII-2CB4G689XT, 7729-22-8, 17,18-Seco-3.beta.,20.alpha.-yohimban-16-carboxylic acid, 16,17-didehydro-17-methoxy-, methyl ester, (E)-, Corynan-16-carboxylic acid, 16,17-didehydro-17-methoxy-, methyl ester, (3.beta.,16E,20.beta.)-, Corynan-16-carboxylic acid, 16,17-didehydro-17-methoxy-, methyl ester, (3beta,16E,20beta)-, 17,18-Seco-3beta,20alpha-yohimban-16-carboxylic acid, 16,17-didehydro-17-methoxy-, methyl ester, (E)-, INDOLO(2,3-A)QUINOLIZINE-2-ACETIC ACID, 3-ETHYL-1,2,3,4,6,7,12,12B-OCTAHYDRO-.ALPHA.-(METHOXYMETHYLENE)-, METHYL ESTER, (.ALPHA.E,2S,3S,12BR)-, INDOLO(2,3-A)QUINOLIZINE-2-ACETIC ACID, 3-ETHYL-1,2,3,4,6,7,12,12B-OCTAHYDRO-.ALPHA.-(METHOXYMETHYLENE)-, METHYL ESTER, (2S-(2.ALPHA.(E),3.ALPHA.,12B.ALPHA.))-, Indolo(2,3-a)quinolizine-2-acetic acid, 3-ethyl-1,2,3,4,6,7,12,12b-octahydro-alpha-(methoxymethylene)-, methyl ester, (2S-(2alpha(E),3alpha,12balpha))-, Indolo(2,3-a)quinolizine-2-acetic acid, 3-ethyl-1,2,3,4,6,7,12,12b-octahydro-alpha-(methoxymethylene)-, methyl ester, (alphaE,2S,3S,12bR)-, methyl (E)-2-((2S,3S,12bR)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo(2,3-a)quinolizin-2-yl)-3-methoxyprop-2-enoate, methyl (E)-2-[(2S,3S,12bR)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate |
|---|---|
| Topological Polar Surface Area | 54.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 578.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | methyl (E)-2-[(2S,3S,12bR)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C22H28N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NMLUOJBSAYAYEM-PGPZVQDBSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.852 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.783 |
| Compound Name | Isocorynantheidine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 368.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.21 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 368.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.208424066666668 |
| Inchi | InChI=1S/C22H28N2O3/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/h5-8,13-14,17,20,23H,4,9-12H2,1-3H3/b18-13+/t14-,17+,20-/m1/s1 |
| Smiles | CC[C@@H]1CN2CCC3=C([C@H]2C[C@@H]1/C(=C\OC)/C(=O)OC)NC4=CC=CC=C34 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lactuca Sativa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Uncaria Africana (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Uncaria Attenuata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Uncaria Callophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Uncaria Cordata (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Uncaria Elliptica (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Uncaria Guianensis (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Uncaria Longiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Uncaria Nervosa (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Uncaria Rhynchophylla (Plant) Rel Props:Source_db:cmaup_ingredients