Evodiamine
PubChem CID: 442088
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| Compound Synonyms | Evodiamine, 518-17-2, d-Evodiamine, (+)-Evodiamine, Evodiamine, (+)-, C01825BVNL, CHEBI:4948, EVODIAMINE [MI], EVODIAMINE [WHO-DD], CHEMBL463165, DTXSID10966123, (S)-14-methyl-8,13,13b,14-tetrahydroindolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(7H)-one, (S)-14-methyl-7,8,13b,14-tetrahydroindolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(13H)-one, (1S)-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, MFCD06407824, Indol(2',3':3,4)pyrido(2,1-b)quinazolin-5(7H)-one, 8,13,13b,14-tetrahydro-14-methyl-, (13bS)-, Indol(2',3':3,4)pyrido(2,1-b)quinazolin-5(7H)-one, 8,13,13b,14-tetrahydro-14-methyl-, (S)-, INDOLO(2',3':3,4)PYRIDO(2,1-B)QUINAZOLIN-5(7H)-ONE, 8,13,13B,14-TETRAHYDRO-14-METHYL-, (13BS)-, UNII-C01825BVNL, C19H17N3O, Evodiamine,(S), (13bS)-14-methyl-8,13,13b,14-tetrahydroindolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(7H)-one, Evodiamine (Standard), MLS006011787, SCHEMBL682158, HY-N0114R, DTXCID401393773, GLXC-10981, BCP02282, HY-N0114, BBL033833, BDBM50560847, STK801981, AKOS005622478, CS-6161, FE09940, SMR001934404, VS-12304, C09187, Q27894193, Evodiamine, European Pharmacopoeia (EP) Reference Standard, (1S)-21-METHYL-3,13,21-TRIAZAPENTACYCLO[11.8.0.0(2),(1)?.0?,?.0(1)?,(2)?]HENICOSA-2(10),4,6,8,15,17,19-HEPTAEN-14-ONE, 637-111-4 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 39.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CC2C1CCC1C3CCCCC3CC12 |
| Np Classifier Class | Benzodiazepine alkaloids |
| Deep Smiles | O=Ccccccc6N[C@H]N%10CCcc6[nH]cc5cccc6)))))))))))))C |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | OC1C2CCCCC2NC2C3NC4CCCCC4C3CCN12 |
| Classyfire Subclass | Pyridoindoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 495.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | Q9NTG7, Q8IXJ6, Q96EB6, n.a., P0DTD1, O76074 |
| Iupac Name | (1S)-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 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Target Id | NPT273 |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H17N3O |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2NC2c3[nH]c4ccccc4c3CCN12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TXDUTHBFYKGSAH-SFHVURJKSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2105263157894736 |
| Logs | -5.435 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.221 |
| Synonyms | (+)-evodiamine, evodiamine, evodiamine,(+)- |
| Esol Class | Moderately soluble |
| Functional Groups | c[C@H]1N(C)ccC(=O)N1C, c[nH]c |
| Compound Name | Evodiamine |
| 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 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| 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/t18-/m0/s1 |
| Smiles | CN1[C@@H]2C3=C(CCN2C(=O)C4=CC=CC=C41)C5=CC=CC=C5N3 |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Anthranilic acid alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Dendrobium Nobile (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Euodia Bodinieri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Euodia Glabrifolia (Plant) Rel Props:Reference:ISBN:9788185042145 - 4. Outgoing r'ship
FOUND_INto/from Euodia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Euodia Ruticarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Evodia Meliifolia (Plant) Rel Props:Reference:ISBN:9788172362300 - 7. Outgoing r'ship
FOUND_INto/from Evodia Rutaecarpa (Plant) Rel Props:Source_db:npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Hesperocyparis Goveniana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Phellodendron Amurense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Phellodendron Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Phellodendron Chinese (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Tetradium Ruticarpum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Tylophora Asthmatica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Zanthoxylum Budrunga (Plant) Rel Props:Reference:ISBN:9780387706375 - 15. Outgoing r'ship
FOUND_INto/from Zanthoxylum Rhetsa (Plant) Rel Props:Reference:ISBN:9788172360818; ISBN:9788185042053