beta-ERYTHROIDINE
PubChem CID: 10074
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| Compound Synonyms | beta-ERYTHROIDINE, 466-81-9, CHEBI:27795, BRN 0036194, 12,13-Didehydro-13,14-dihydro-alpha-erythroidine, (+)-beta-erythroidine, 7334EOU8K5, CHEMBL3318888, DTXSID30196884, .BETA.-ERYTHROIDINE [MI], 4-27-00-03568 (Beilstein Handbook Reference), .BETA.-ERYTHROIDINE, (+)-, 16(15H)-Oxaerythrinan-15-one, 1,2,6,7-tetradehydro-14,17-dihydro-3-methoxy-, (3-beta)-, b-erythroidine, (1S,16R)-16-methoxy-5-oxa-10-azatetracyclo[8.7.0.01,13.02,7]heptadeca-2(7),12,14-trien-4-one, (3.BETA.)-1,2,6,7-TETRADEHYDRO-14,17-DIHYDRO-3-METHOXY-16(15H)-OXAERYTHRINAN-15-ONE, (4bS,6R)-6-methoxy-1,4,6,10,12,13-hexahydro-3H,5H-pyrano[4',3':3,4]pyrido[2,1-i]indol-3-one, 1H,12H-PYRANO(4',3':3,4)PYRIDO(2,1-I)INDOL-12-ONE, 2,6,8,9,10,13-HEXAHYDRO-2-METHOXY-, (2R,13BS)-, UNII-7334EOU8K5, (1S,16R)-16-methoxy-5-oxa-10-azatetracyclo(8.7.0.01,13.02,7)heptadeca-2(7),12,14-trien-4-one, (4bS,6R)-6-methoxy-1,4,6,10,12,13-hexahydro-3H,5H-pyrano(4',3':3,4)pyrido(2,1-i)indol-3-one, -Erythroidine hydrochloride, .BETA.-ERYTHROIDINE, SCHEMBL4216928, DTXCID70119375, BETA-ERYTHROIDINE, (+)-, BDBM50497833, NS00094670, C06532, Q27103335, (2R,13BS)-2-methoxy-1,2,8,9,10,13-hexahydropyrano[4',3':3,4]pyrido[2,1-i]indol-12(6H)-one, (3BETA)-1,2,6,7-TETRADEHYDRO-14,17-DIHYDRO-3-METHOXY-16(15H)-OXAERYTHRINAN-15-ONE |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 38.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCC3CCC4CCCCC43C2C1 |
| Np Classifier Class | Simple indole alkaloids |
| Deep Smiles | CO[C@H]C=CC=CCN[C@]5C9)C=CCC6))COC=O)C6 |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | OC1CC2C(CCN3CCC4CCCCC423)CO1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 560.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | P12390 |
| Iupac Name | (1S,16R)-16-methoxy-5-oxa-10-azatetracyclo[8.7.0.01,13.02,7]heptadeca-2(7),12,14-trien-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | -0.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H19NO3 |
| Scaffold Graph Node Bond Level | O=C1CC2=C(CCN3CC=C4C=CCCC423)CO1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PXWINCSLFXUWBZ-BBRMVZONSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5625 |
| Logs | -2.358 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.509 |
| Synonyms | beta-erythroidine |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=C(C)C, CC=C(C)C=CC, CN(C)C, COC, COC(C)=O |
| Compound Name | beta-ERYTHROIDINE |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 273.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 273.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 273.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.3615584 |
| Inchi | InChI=1S/C16H19NO3/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/t13-,16-/m0/s1 |
| Smiles | CO[C@@H]1C[C@]23C4=C(CCN2CC=C3C=C1)COC(=O)C4 |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Erythrina Americana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Erythrina Arborescens (Plant) Rel Props:Reference:ISBN:9770972795006 - 3. Outgoing r'ship
FOUND_INto/from Erythrina Berteroana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Erythrina Subumbrans (Plant) Rel Props:Reference:ISBN:9770972795006