Rutecarpine
PubChem CID: 65752
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| Compound Synonyms | Rutaecarpine, 84-26-4, Rutecarpine, Rutacarpine, Rutaecarpin, Rhetine, 8,13-dihydroindolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(7H)-one, 8XZV289PRY, MFCD00210551, Indolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(7H)-one, 8,13-dihydro-, NSC 258317, RUTECARPINE [MI], NSC-258317, CHEMBL85139, CHEBI:8922, 7,8-dihydroindolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(13H)-one, 8,13-Dihydro-indolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(7H)-one, Indolo(2',3':3,4)pyrido(2,1-b)quinazolin-5(7H)-one, 8,13-dihydro-, 3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one, 8,13-DIHYDROINDOLO(2',3':3,4)PYRIDO(2,1-B)QUINAZOLIN-5(7H)-ONE, 3,13,21-triazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one, C18H13N3O, SMR001230721, SR-01000076104, UNII-8XZV289PRY, 8,13-dihydro-Indolo(2',3':3,4)pyrido(2,1-b)quinazolin-5(7H)-one, Rutaecarpine,(S), 3,13,21-triazapentacyclo(11.8.0.0^(2,10).0^(4,9).0^(15,20))henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one, 3,13,21-triazapentacyclo(11.8.0.02,10.04,9.015,20)henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one, Indolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(7H)-one, 8,13-dihydro-, Rutecarpine (6CI,7CI,8CI), 8,13-Dihydroindolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(7H)-one, NSC 258317, Rhetine, Rutaecarpine, Rutecarpine (8CI), Rutaecarpine (Standard), Lopac-R-3277, Rutaecarpine (Rutecarpine), UPCMLD-DP040, Lopac0_001091, Oprea1_313284, cid_65752, MLS002153304, MLS006011796, SCHEMBL288507, Rutaecarpine, >98% (HPLC), UPCMLD-DP040:001, HY-N0147R, DTXSID00232884, ACVGWSKVRYFWRP-UHFFFAOYSA-N, HMS2233M24, HMS3263K04, HMS3374B10, HMS3656C09, HMS3884P13, ALBB-028246, BCP21309, HY-N0147, MSK40308, Tox21_501091, BBL028393, BDBM50131046, NSC258317, s2349, STL146385, AKOS005720935, CCG-205168, CS-6160, FR09427, GS-3618, LP01091, SDCCGSBI-0051061.P002, SMP2_000103, NCGC00015892-01, NCGC00015892-02, NCGC00015892-03, NCGC00015892-04, NCGC00015892-05, NCGC00015892-06, NCGC00015892-07, NCGC00015892-08, NCGC00015892-13, NCGC00094364-01, NCGC00094364-03, NCGC00094364-04, NCGC00261776-01, 3,13,21-triazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-1(21),2(10),4(9),5,7,15(20),16,18-octaen-14-one, AC-34838, NCI60_002069, EU-0101091, NS00115956, R0102, RutaecarpineRutacarpine, Rhetine, Rutaecarpin, SW220226-1, C09238, EN300-302963, H10091, R 3277, SR-01000076104-2, SR-01000076104-6, BRD-K94723713-001-10-6, Q15424771, Z2768165384, Indolo[2',4]pyrido[2,1-b]quinazolin-5(7H)-one, 8,13-dihydro-, 8,13-Dihydro-7H-indolo[2'',3'':3,4]pyrido[2,1-b]quinazolin-5-one, Indolo(2',3':3,4)pyrido(2,1-b)quinazolin-5(7H)-one, 8,13-dihydro-(9CI), InChI=1/C18H13N3O/c22-18-13-6-2-4-8-15(13)20-17-16-12(9-10-21(17)18)11-5-1-3-7-14(11)19-16/h1-8,19H,9-10H |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 48.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CC2C1CCC1C3CCCCC3CC12 |
| Np Classifier Class | Carboline alkaloids, Quinazoline alkaloids |
| Deep Smiles | O=ccccccc6nc-ccCCn%146)))cc[nH]5)cccc6 |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | OC1C2CCCCC2NC2C3NC4CCCCC4C3CCN12 |
| Classyfire Subclass | Pyridoindoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 516.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P04798, P05177, Q16678, P14780, P08908, P23219, P35354, O42275, P81908, P02545, Q99714, B2RXH2, P51151, Q16637, P02791, P16473, n.a., P25779, P51450, Q16665, P00352, Q01453, P14618, P42345, P00811, O15118, P54132, P08482, P40225, P04637, P08684, P06746, Q96QE3, Q16236, Q4Q090, Q96KQ7, Q99700, O89049, P83916, Q9UNA4, P08659, P11021, Q9NUW8, Q13148, Q03431, P15289, P55055, O35433, P02768, P05067, P0DTD1, O76074 |
| Iupac Name | 3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one |
| Prediction Hob | 1.0 |
| Class | Indoles and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Target Id | NPT1603, NPT208, NPT1604, NPT30, NPT31, NPT483, NPT149, NPT48, NPT537, NPT93, NPT210, NPT211, NPT94, NPT796, NPT52, NPT940, NPT538, NPT58, NPT96, NPT539, NPT109, NPT59, NPT273 |
| Xlogp | 3.0 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Pyridoindoles |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H13N3O |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2nc2n1CCc1c-2[nH]c2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ACVGWSKVRYFWRP-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.1111111111111111 |
| Logs | -5.597 |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Logd | 3.501 |
| Synonyms | Rutecarpine, Rhetine, Rutacarpine, Rutaecarpin, rhetine, rutaccarpine, rutaecarpine |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, c[nH]c, cn(c)C, cnc |
| Compound Name | Rutecarpine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 287.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 287.106 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 287.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -4.774187309090908 |
| Inchi | InChI=1S/C18H13N3O/c22-18-13-6-2-4-8-15(13)20-17-16-12(9-10-21(17)18)11-5-1-3-7-14(11)19-16/h1-8,19H,9-10H2 |
| Smiles | C1CN2C(=NC3=CC=CC=C3C2=O)C4=C1C5=CC=CC=C5N4 |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Beta carbolines |
| Np Classifier Superclass | Tryptophan alkaloids, Anthranilic acid alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Alchornea Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Amomum Daniellii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Atalantia Wightii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Balanophora Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Corydalis Persica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Corynanthe Pachyceras (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Cota Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Cynoglossum Amabile (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Euodia Bodinieri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Euodia Glabrifolia (Plant) Rel Props:Reference:ISBN:9788185042145 - 11. Outgoing r'ship
FOUND_INto/from Euodia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Euodia Ruticarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Evodia Meliifolia (Plant) Rel Props:Reference:ISBN:9788172362300 - 14. Outgoing r'ship
FOUND_INto/from Evodia Rutaecarpa (Plant) Rel Props:Source_db:npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Glycosmis Pseudoracemosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Hesperocyparis Goveniana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Inula Grantioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Juniperus Horizontalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Lathyrus Tingitanus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Leucas Lanata (Plant) Rel Props:Source_db:npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Millettia Pachycarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Persea Americana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Peucedanum Oroselinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Phellodendron Amurense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Phellodendron Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Phellodendron Chinese (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Plectranthus Caninus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Pteridium Aquilinum (Plant) Rel Props:Source_db:npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Rauvolfia Salicifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Spondias Dulcis (Plant) Rel Props:Source_db:npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Strychnos Spinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Tetradium Glabrifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Tetradium Ruticarpum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 34. Outgoing r'ship
FOUND_INto/from Tylophora Asthmatica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 35. Outgoing r'ship
FOUND_INto/from Zanthoxylum Budrunga (Plant) Rel Props:Reference:ISBN:9770972795006 - 36. Outgoing r'ship
FOUND_INto/from Zanthoxylum Limonella (Plant) Rel Props:Reference:ISBN:9788172363093 - 37. Outgoing r'ship
FOUND_INto/from Zanthoxylum Rhetsa (Plant) Rel Props:Reference:ISBN:9788172360818