Dihydro-beta-erythroidine
PubChem CID: 31762
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| Compound Synonyms | Dihydro-beta-erythroidine, DHbetaE, 23255-54-1, B-Idroeritroidina [Italian], B-Idroeritroidina, beta-ERYTHROIDINE, DIHYDRO-, NSC 9965, ERYTHROIDINE, BETA, DIHYDRO-, Dihydro-, A-erythroidine, BRN 0036193, beta Erythroidine, Dihydro, UNII-RBN56W7U63, RBN56W7U63, CHEBI:34705, NSC-9965, CHEMBL293950, DIHYDRO-.BETA.-ERYTHROIDINE, 4-27-00-03544 (Beilstein Handbook Reference), DH.beta.E, 16(15H)-Oxaerythrinan-15-one, 1,6-didehydro-14,17-dihydro-3-methoxy-, (3beta)-, 16(5H)-Oxaerythrinan-15-one, 1,6-didehydro-14,17-dihydro-3-methoxy-, (3-beta)-, (4bs,6s)-6-Methoxy-1,4,6,7,9,10,12,13-Octahydro-3h,5h-Pyrano[4',3':3,4]pyrido[2,1-I]indol-3-One, 2,7-DIHYDRO-.BETA.-ERYTHROIDINE, DIHYDRO-.BETA.-ERYTHROIDINE [MI], (1S,16S)-16-methoxy-5-oxa-10-azatetracyclo[8.7.0.01,13.02,7]heptadeca-2(7),13-dien-4-one, 3beta-methoxy-14,17-dihydro-16-oxa-erythrin-1(6)-en-15-one, CHEMBL1319741, (1S,16S)-16-methoxy-5-oxa-10-azatetracyclo[8.7.0.0^{1,13}.0^{2,7}]heptadeca-2(7),13-dien-4-one, 1H,12H-BENZO(I)PYRANO(3,4-G)INDOLIZIN-12-ONE, 2,3,5,6,8,9,10,13-OCTAHYDRO-2-METHOXY-, (2S,13BS)-, Dihydro beta Erythroidine, Erythroidine, Dihydro beta, dhbe, (1S,16S)-16-methoxy-5-oxa-10-azatetracyclo(8.7.0.0^(1,13).0^(2,7))heptadeca-2(7),13-dien-4-one, (4bS,6S)-6-methoxy-1,4,6,7,9,10,12,13-octahydro-3H,5H-pyrano(4',3':3,4)pyrido(2,1-i)indol-3-one, Lopac0_000468, SCHEMBL317486, GTPL4006, BDBM50143313, BDBM50446501, HY-N10497, 2,7-DIHYDRO-BETA-ERYTHROIDINE, CCG-204560, SDCCGSBI-0050453.P002, NCGC00161401-01, NCGC00161401-02, NCGC00161401-03, NCGC00185993-01, CS-0568613, BRD-K49811169-004-06-6, Q27077042, (12S,13aS)-12-Methoxy-1,4,5,6,9,11,12,13-octahydro-8H-pyrano[4'',3'':3,4]pyrido[2,1-i]indol-2-one, (2S,13bS)-2-Methoxy-2,3,5,6,8,9,10,13-octahydro-1H,12H-benzo[i]pyrano[3,4-g]indolizin-12-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 | Homoerythrina alkaloids |
| Deep Smiles | CO[C@H]CC=C[C@]C6)NCC5))CCC=C6CC=O)OC6 |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | OC1CC2C(CCN3CCC4CCCCC423)CO1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 522.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,16S)-16-methoxy-5-oxa-10-azatetracyclo[8.7.0.01,13.02,7]heptadeca-2(7),13-dien-4-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H21NO3 |
| Scaffold Graph Node Bond Level | O=C1CC2=C(CCN3CCC4=CCCCC423)CO1 |
| Inchi Key | ALSKYCOJJPXPFS-BBRMVZONSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | dihydro-beta-erythroidine |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=C(C)C, CC=C(C)C, CN(C)C, COC, COC(C)=O |
| Compound Name | Dihydro-beta-erythroidine |
| Exact Mass | 275.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 275.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 275.34 |
| 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 |
| Inchi | InChI=1S/C16H21NO3/c1-19-13-3-2-12-5-7-17-6-4-11-10-20-15(18)8-14(11)16(12,17)9-13/h2,13H,3-10H2,1H3/t13-,16-/m0/s1 |
| Smiles | CO[C@H]1CC=C2CCN3[C@]2(C1)C4=C(CC3)COC(=O)C4 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Erythrina Variegata (Plant) Rel Props:Reference:ISBN:9780387706375