Isoevodiamine
PubChem CID: 151289
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Isoevodiamine, (+/-)-Evodiamine, 518-18-3, 5956-87-6, ( inverted exclamation markA)-Evodiamine, CHEMBL81925, 21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one, Indolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(7H)-one,8,13,13b,14-tetrahydro-14-methyl-, (13bS)-, 14-Methyl-7,8,13b,14-tetrahydroindolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(13H)-one, MFCD06407824, (?)-Evodiamine, PubChem18244, Evodiamine (Isoevodiamine), SureCN682158, AC1L9C8E, Oprea1_236793, Evodiamine, Evodia rutaecarpa, SCHEMBL139349, CHEBI:95196, HY-N0114A, TXDUTHBFYKGSAH-UHFFFAOYSA-N, DTXSID401347170, LSM-6483, BDBM50016250, MFCD00016673, NSC258314, s2382, AKOS015894237, BCP9000671, CCG-208627, NSC-258314, Indolo(2',3':3,4)pyrido(2,1-b)quinazolin-5(7H)-one, 8,13,13b,14-tetrahydro-14-methyl-, NCGC00163553-01, NCGC00163553-02, NCGC00163553-03, AC-24421, AS-15078, DA-48593, XE178590, CS-0173730, E1012, NS00018360, T72558, SR-05000002159, Q5418554, SR-05000002159-2, BRD-A68631409-001-01-3, BRD-A68631409-001-05-4, BRD-A68631409-001-06-2, 8,13,13b,14-tetrahydro-14-methylindolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(7h)-one, (1S)-21-methyl-3,13,21-triazapentacyclo[11.8.0.0^{2,10.0^{4,9.0^{15,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one, [13bS,(+)]-8,13,13b,14-Tetrahydro-14-methylindolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(7H)-one, 21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20] henicosa-2(10),4,6,8,15,17,19-heptaen-14-one |
|---|---|
| Topological Polar Surface Area | 39.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 495.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P84022, n.a., P81908, O42275, O35433, O76074, P51160 |
| Iupac Name | 21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one |
| Prediction Hob | 1.0 |
| Class | Indoles and derivatives |
| Target Id | NPT273 |
| Xlogp | 3.1 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Pyridoindoles |
| Molecular Formula | C19H17N3O |
| Prediction Swissadme | 0.0 |
| Inchi Key | TXDUTHBFYKGSAH-UHFFFAOYSA-N |
| Fcsp3 | 0.2105263157894736 |
| Logs | -5.425 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.283 |
| Synonyms | Evodiamine, Evodiamine, (S)-isomer, Isoevodiamine |
| Compound Name | Isoevodiamine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 303.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 303.137 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 303.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -4.156471695652174 |
| Inchi | InChI=1S/C19H17N3O/c1-21-16-9-5-3-7-14(16)19(23)22-11-10-13-12-6-2-4-8-15(12)20-17(13)18(21)22/h2-9,18,20H,10-11H2,1H3 |
| Smiles | CN1C2C3=C(CCN2C(=O)C4=CC=CC=C41)C5=CC=CC=C5N3 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Beta carbolines |
- 1. Outgoing r'ship
FOUND_INto/from Euodia Bodinieri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Euodia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Euodia Ruticarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Evodia Rutaecarpa (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Phellodendron Amurense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Phellodendron Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Phellodendron Chinese (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Tetradium Ruticarpum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all