beta-Erythroidine hydrochloride
PubChem CID: 11690
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| Compound Synonyms | beta-erythroidine hydrochloride, beta-ERYTHROIDINE, HYDROCHLORIDE, UNII-18N5E1RCCV, 18N5E1RCCV, 16(15H)-Oxaerythrinan-15-one, 1,2,6,7-tetradehydro-14,17-dihydro-3-methoxy-, hydrochloride, 596-11-2, (1S,16R)-16-methoxy-5-oxa-10-azoniatetracyclo[8.7.0.01,13.02,7]heptadeca-2(7),12,14-trien-4-one, chloride, .BETA.-ERYTHROIDINE HYDROCHLORIDE [MI], .BETA.-ERYTHROIDINE HYDROCHLORIDE, (+)-, 1H,12H-PYRANO(4',3':3,4)PYRIDO(2,1-I)INDOL-12-ONE, 2,6,8,9,10,13-HEXAHYDRO-2-METHOXY-, HYDROCHLORIDE (1:1) (2R,13BS)-, .BETA.-ERYTHROIDINE HYDROCHLORIDE, BETA-ERYTHROIDINE HYDROCHLORIDE, (+)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCC3CCC4CCCCC43C2C1 |
| Np Classifier Class | Simple indole alkaloids |
| Deep Smiles | CO[C@H]C=CC=CC[NH+][C@]5C9)C=CCC6))COC=O)C6.[Cl-] |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | OC1CC2C(CCN3CCC4CCCCC423)CO1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 560.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,16R)-16-methoxy-5-oxa-10-azoniatetracyclo[8.7.0.01,13.02,7]heptadeca-2(7),12,14-trien-4-one, chloride |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H20ClNO3 |
| Scaffold Graph Node Bond Level | O=C1CC2=C(CC[NH+]3CC=C4C=CCCC423)CO1 |
| Inchi Key | PLENFHSJZZDRNT-LINSIKMZSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | beta-erythroidine hydrochloride |
| Esol Class | Soluble |
| Functional Groups | CC(C)=C(C)C, CC=C(C)C=CC, COC, COC(C)=O, C[NH+](C)C, [Cl-] |
| Compound Name | beta-Erythroidine hydrochloride |
| Exact Mass | 309.113 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 309.113 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 309.79 |
| Gi Absorption | False |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C16H19NO3.ClH/c1-19-13-3-2-12-5-7-17-6-4-11-10-20-15(18)8-14(11)16(12,17)9-13, /h2-3,5,13H,4,6-10H2,1H3, 1H/t13-,16-, /m0./s1 |
| Smiles | CO[C@@H]1C[C@]23C4=C(CC[NH+]2CC=C3C=C1)COC(=O)C4.[Cl-] |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Erythrina Variegata (Plant) Rel Props:Reference:ISBN:9780387706375