Corynoxine B
PubChem CID: 10091424
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| Compound Synonyms | Corynoxine B, 17391-18-3, CHEBI:70070, methyl (E)-2-[(3R,6'S,7'S,8'aS)-6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate, methyl (E)-2-((3R,6'S,7'S,8'aS)-6'-ethyl-2-oxospiro(1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine)-7'-yl)-3-methoxyprop-2-enoate, Corynoxine B (Standard), HY-N0901AR, CHEMBL1909423, SCHEMBL17531564, HY-N0901A, BDBM50566313, MFCD22124999, AKOS030526655, CS-3804, NCGC00482767-02, AC-34388, DA-52068, FC145220, MS-26332, Q27138408 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 67.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCC2C12CCC1CCCCC12 |
| Np Classifier Class | Corynanthe type, Simple oxindole alkaloids |
| Deep Smiles | CO/C=C[C@H]C[C@@H]NC[C@H]6CC))))CC[C@]5C=O)Ncc5cccc6)))))))))))))))/C=O)OC |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Indolizidines |
| Scaffold Graph Node Level | OC1NC2CCCCC2C12CCN1CCCCC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 663.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (E)-2-[(3R,6'S,7'S,8'aS)-6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H28N2O4 |
| Scaffold Graph Node Bond Level | O=C1Nc2ccccc2C12CCN1CCCCC12 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DAXYUDFNWXHGBE-XYEDMTIPSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.5454545454545454 |
| Logs | -4.228 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.024 |
| Synonyms | corynoxine b |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, CO/C=C(C)C(=O)OC, cNC(C)=O |
| Compound Name | Corynoxine B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 384.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 384.205 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 384.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.709222628571429 |
| Inchi | InChI=1S/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/b16-13+/t14-,15+,19+,22-/m1/s1 |
| Smiles | CC[C@@H]1CN2CC[C@]3([C@@H]2C[C@@H]1/C(=C\OC)/C(=O)OC)C4=CC=CC=C4NC3=O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 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