(1S)-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaene-21-carbaldehyde

PubChem CID: 5317369

Connections displayed (default: 10).

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Ghose Rule	True
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	56.4
Hydrogen Bond Donor Count	1.0
Pfizer 3 75 Rule	False
Scaffold Graph Level	CC1C2CCCCC2CC2C1CCC1C3CCCCC3CC12
Np Classifier Class	Carboline alkaloids
Deep Smiles	O=CNcccccc6C=O)N[C@H]%10c[nH]ccc5CC9)))cccc6
Heavy Atom Count	24.0
Classyfire Class	Indoles and derivatives
Scaffold Graph Node Level	OC1C2CCCCC2NC2C3NC4CCCCC4C3CCN12
Classyfire Subclass	Pyridoindoles
Isotope Atom Count	0.0
Molecular Complexity	539.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	1.0
Iupac Name	(1S)-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaene-21-carbaldehyde
Prediction Hob	1.0
Veber Rule	True
Classyfire Superclass	Organoheterocyclic compounds
Xlogp	2.4
Gsk 4 400 Rule	True
Molecular Formula	C19H15N3O2
Scaffold Graph Node Bond Level	O=C1c2ccccc2NC2c3[nH]c4ccccc4c3CCN12
Prediction Swissadme	0.0
Inchi Key	JUVKOVVIBPSXTO-GOSISDBHSA-N
Silicos It Class	Moderately soluble
Fcsp3	0.1578947368421052
Logs	-5.39
Rotatable Bond Count	0.0
Logd	2.771
Synonyms	14-formyldihydrorutaecarpine
Esol Class	Soluble
Functional Groups	c[C@H]1N(C=O)ccC(=O)N1C, c[nH]c
Compound Name	(1S)-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaene-21-carbaldehyde
Prediction Hob Swissadme	0.0
Exact Mass	317.116
Formal Charge	0.0
Monoisotopic Mass	317.116
Hydrogen Bond Acceptor Count	2.0
Molecular Weight	317.3
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	-3.6845576000000007
Inchi	InChI=1S/C19H15N3O2/c23-11-22-16-8-4-2-6-14(16)19(24)21-10-9-13-12-5-1-3-7-15(12)20-17(13)18(21)22/h1-8,11,18,20H,9-10H2/t18-/m1/s1
Smiles	C1CN2[C@@H](C3=C1C4=CC=CC=C4N3)N(C5=CC=CC=C5C2=O)C=O
Nring	5.0
Np Classifier Biosynthetic Pathway	Alkaloids
Defined Bond Stereocenter Count	0.0
Egan Rule	True
Np Classifier Superclass	Tryptophan alkaloids

1. Outgoing r'ship FOUND_IN to/from Althaea Officinalis (Plant) Rel Props:Reference:
2. Outgoing r'ship FOUND_IN to/from Althea Officinalis (Plant) Rel Props:Reference:
3. Outgoing r'ship FOUND_IN to/from Anchusa Officinalis (Plant) Rel Props:Reference:
4. Outgoing r'ship FOUND_IN to/from Angelica Officinalis (Plant) Rel Props:Reference:
5. Outgoing r'ship FOUND_IN to/from Asclepias Asthmatica (Plant) Rel Props:Reference:
6. Outgoing r'ship FOUND_IN to/from Asparagus Officinalis (Plant) Rel Props:Reference:
7. Outgoing r'ship FOUND_IN to/from Avcennia Officinalis (Plant) Rel Props:Reference:
8. Outgoing r'ship FOUND_IN to/from Avicennia Officinalis (Plant) Rel Props:Reference:
9. Outgoing r'ship FOUND_IN to/from Betonica Officinalis (Plant) Rel Props:Reference:
10. Outgoing r'ship FOUND_IN to/from Bistorta Officinalis (Plant) Rel Props:Reference:
11. Outgoing r'ship FOUND_IN to/from Boraga Officinalis (Plant) Rel Props:Reference:
12. Outgoing r'ship FOUND_IN to/from Borago Officinalis (Plant) Rel Props:Reference:
13. Outgoing r'ship FOUND_IN to/from Breynia Officinalis (Plant) Rel Props:Reference:
14. Outgoing r'ship FOUND_IN to/from Buddleja Officinalis (Plant) Rel Props:Reference:
15. Outgoing r'ship FOUND_IN to/from Buxus Bodinieri (Plant) Rel Props:Reference:
16. Outgoing r'ship FOUND_IN to/from Calendula Officinalis (Plant) Rel Props:Reference:
17. Outgoing r'ship FOUND_IN to/from Callicarpa Bodinieri (Plant) Rel Props:Reference:
18. Outgoing r'ship FOUND_IN to/from Cinchona Officinalis (Plant) Rel Props:Reference:
19. Outgoing r'ship FOUND_IN to/from Cochlearia Officinalis (Plant) Rel Props:Reference:
20. Outgoing r'ship FOUND_IN to/from Cornus Officinalis (Plant) Rel Props:Reference:
21. Outgoing r'ship FOUND_IN to/from Cubela Officinalis (Plant) Rel Props:Reference:
22. Outgoing r'ship FOUND_IN to/from Elsholtzia Bodinieri (Plant) Rel Props:Reference:
23. Outgoing r'ship FOUND_IN to/from Euodia Bodinieri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
24. Outgoing r'ship FOUND_IN to/from Euodia Fraxinifolia (Plant) Rel Props:Reference:
25. Outgoing r'ship FOUND_IN to/from Euodia Glabrifolia (Plant) Rel Props:Reference:
26. Outgoing r'ship FOUND_IN to/from Euodia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
27. Outgoing r'ship FOUND_IN to/from Euodia Ruticarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
28. Outgoing r'ship FOUND_IN to/from Euphrasia Officinalis (Plant) Rel Props:Reference:
29. Outgoing r'ship FOUND_IN to/from Evodia Rutaecarpa (Plant) Rel Props:Reference:
30. Outgoing r'ship FOUND_IN to/from Fumaria Officinalis (Plant) Rel Props:Reference:
31. Outgoing r'ship FOUND_IN to/from Galega Officinalis (Plant) Rel Props:Reference:
32. Outgoing r'ship FOUND_IN to/from Galipea Officinalis (Plant) Rel Props:Reference:
33. Outgoing r'ship FOUND_IN to/from Gentiana Algida (Plant) Rel Props:Source_db:npass_chem_all
34. Outgoing r'ship FOUND_IN to/from Gentiana Aquatica (Plant) Rel Props:Reference:
35. Outgoing r'ship FOUND_IN to/from Gentiana Argentea (Plant) Rel Props:Reference:
36. Outgoing r'ship FOUND_IN to/from Gentiana Arisanensis (Plant) Rel Props:Reference:
37. Outgoing r'ship FOUND_IN to/from Gentiana Bavarica (Plant) Rel Props:Reference:
38. Outgoing r'ship FOUND_IN to/from Gentiana Bellidifolia (Plant) Rel Props:Reference:
39. Outgoing r'ship FOUND_IN to/from Gentiana Brachyphylla (Plant) Rel Props:Reference:
40. Outgoing r'ship FOUND_IN to/from Gentiana Campestris (Plant) Rel Props:Reference:
41. Outgoing r'ship FOUND_IN to/from Gentiana Carinata (Plant) Rel Props:Reference:
42. Outgoing r'ship FOUND_IN to/from Gentiana Chirayita (Plant) Rel Props:Reference:
43. Outgoing r'ship FOUND_IN to/from Gentiana Chirayta (Plant) Rel Props:Reference:
44. Outgoing r'ship FOUND_IN to/from Gentiana Coronata (Plant) Rel Props:Reference:
45. Outgoing r'ship FOUND_IN to/from Gentiana Crassicaulis (Plant) Rel Props:Reference:
46. Outgoing r'ship FOUND_IN to/from Gentiana Dahurica (Plant) Rel Props:Reference:
47. Outgoing r'ship FOUND_IN to/from Gentiana Depressa (Plant) Rel Props:Reference:
48. Outgoing r'ship FOUND_IN to/from Gentiana Elwesii (Plant) Rel Props:Reference:
49. Outgoing r'ship FOUND_IN to/from Gentiana Germanica (Plant) Rel Props:Reference:
50. Outgoing r'ship FOUND_IN to/from Gentiana Humilis (Plant) Rel Props:Reference:
51. Outgoing r'ship FOUND_IN to/from Gentiana Japonica (Plant) Rel Props:Reference:
52. Outgoing r'ship FOUND_IN to/from Gentiana Kochiana (Plant) Rel Props:Reference:
53. Outgoing r'ship FOUND_IN to/from Gentiana Kuroo (Plant) Rel Props:Reference:
54. Outgoing r'ship FOUND_IN to/from Gentiana Kurroo (Plant) Rel Props:Reference:
55. Outgoing r'ship FOUND_IN to/from Gentiana Lactea (Plant) Rel Props:Reference:
56. Outgoing r'ship FOUND_IN to/from Gentiana Lutea (Plant) Rel Props:Reference:
57. Outgoing r'ship FOUND_IN to/from Gentiana Macrophylla (Plant) Rel Props:Reference:
58. Outgoing r'ship FOUND_IN to/from Gentiana Makinoi (Plant) Rel Props:Reference:
59. Outgoing r'ship FOUND_IN to/from Gentiana Manshurica (Plant) Rel Props:Reference:
60. Outgoing r'ship FOUND_IN to/from Gentiana Nivalis (Plant) Rel Props:Reference:
61. Outgoing r'ship FOUND_IN to/from Gentiana Nubigena (Plant) Rel Props:Reference:
62. Outgoing r'ship FOUND_IN to/from Gentiana Olgae (Plant) Rel Props:Reference:
63. Outgoing r'ship FOUND_IN to/from Gentiana Olivieri (Plant) Rel Props:Reference:
64. Outgoing r'ship FOUND_IN to/from Gentiana Pedicellata (Plant) Rel Props:Reference:
65. Outgoing r'ship FOUND_IN to/from Gentiana Prolata (Plant) Rel Props:Reference:
66. Outgoing r'ship FOUND_IN to/from Gentiana Purpurea (Plant) Rel Props:Reference:
67. Outgoing r'ship FOUND_IN to/from Gentiana Ramosa (Plant) Rel Props:Reference:
68. Outgoing r'ship FOUND_IN to/from Gentiana Rigescens (Plant) Rel Props:Reference:
69. Outgoing r'ship FOUND_IN to/from Gentiana Scabra (Plant) Rel Props:Reference:
70. Outgoing r'ship FOUND_IN to/from Gentiana Sikkimensis (Plant) Rel Props:Reference:
71. Outgoing r'ship FOUND_IN to/from Gentiana Siphonantha (Plant) Rel Props:Reference:
72. Outgoing r'ship FOUND_IN to/from Gentiana Spicata (Plant) Rel Props:Reference:
73. Outgoing r'ship FOUND_IN to/from Gentiana Squarrosa (Plant) Rel Props:Reference:
74. Outgoing r'ship FOUND_IN to/from Gentiana Stracheyi (Plant) Rel Props:Reference:
75. Outgoing r'ship FOUND_IN to/from Gentiana Straminea (Plant) Rel Props:Reference:
76. Outgoing r'ship FOUND_IN to/from Gentiana Strictiflora (Plant) Rel Props:Reference:
77. Outgoing r'ship FOUND_IN to/from Gentiana Thunbergii (Plant) Rel Props:Reference:
78. Outgoing r'ship FOUND_IN to/from Gentiana Tibetica (Plant) Rel Props:Reference:
79. Outgoing r'ship FOUND_IN to/from Gentiana Triflora (Plant) Rel Props:Reference:
80. Outgoing r'ship FOUND_IN to/from Gentiana Turkestanorum (Plant) Rel Props:Reference:
81. Outgoing r'ship FOUND_IN to/from Gentiana Urnula (Plant) Rel Props:Reference:
82. Outgoing r'ship FOUND_IN to/from Gentiana Veitchiorum (Plant) Rel Props:Reference:
83. Outgoing r'ship FOUND_IN to/from Gratiola Officinalis (Plant) Rel Props:Reference:
84. Outgoing r'ship FOUND_IN to/from Gynochthodes Officinalis (Plant) Rel Props:Reference:
85. Outgoing r'ship FOUND_IN to/from Hesperocyparis Arizonica (Plant) Rel Props:Reference:
86. Outgoing r'ship FOUND_IN to/from Hesperocyparis Goveniana (Plant) Rel Props:Source_db:npass_chem_all
87. Outgoing r'ship FOUND_IN to/from Hesperocyparis Macrocarpa (Plant) Rel Props:Reference:
88. Outgoing r'ship FOUND_IN to/from Hesperocyparis Nevadensis (Plant) Rel Props:Reference:
89. Outgoing r'ship FOUND_IN to/from Hyssopus Officinalis (Plant) Rel Props:Reference:
90. Outgoing r'ship FOUND_IN to/from Kopsia Officinalis (Plant) Rel Props:Reference:
91. Outgoing r'ship FOUND_IN to/from Lagochilus Leiacanthus (Plant) Rel Props:Reference:
92. Outgoing r'ship FOUND_IN to/from Laricifomes Officinalis (Plant) Rel Props:Reference:
93. Outgoing r'ship FOUND_IN to/from Lavandula Officinalis (Plant) Rel Props:Reference:
94. Outgoing r'ship FOUND_IN to/from Magnolia Officinalis (Plant) Rel Props:Reference:
95. Outgoing r'ship FOUND_IN to/from Mandragora Officinalis (Plant) Rel Props:Reference:
96. Outgoing r'ship FOUND_IN to/from Melilotus Officinalis (Plant) Rel Props:Reference:
97. Outgoing r'ship FOUND_IN to/from Melissa Officinalis (Plant) Rel Props:Reference:
98. Outgoing r'ship FOUND_IN to/from Myristica Officinalis (Plant) Rel Props:Reference:
99. Outgoing r'ship FOUND_IN to/from Nauclea Officinalis (Plant) Rel Props:Reference:
100. Outgoing r'ship FOUND_IN to/from Paeonia Officinalis (Plant) Rel Props:Reference:
101. Outgoing r'ship FOUND_IN to/from Petasites Officinalis (Plant) Rel Props:Reference:
102. Outgoing r'ship FOUND_IN to/from Photinia Bodinieri (Plant) Rel Props:Reference:
103. Outgoing r'ship FOUND_IN to/from Pimenta Officinalis (Plant) Rel Props:Reference:
104. Outgoing r'ship FOUND_IN to/from Pothos Officinalis (Plant) Rel Props:Reference:
105. Outgoing r'ship FOUND_IN to/from Pterocarpus Officinalis (Plant) Rel Props:Reference:
106. Outgoing r'ship FOUND_IN to/from Rhodiola Algida (Plant) Rel Props:Reference:
107. Outgoing r'ship FOUND_IN to/from Rosmarinus Officinalis (Plant) Rel Props:Reference:
108. Outgoing r'ship FOUND_IN to/from Salvia Officinalis (Plant) Rel Props:Reference:
109. Outgoing r'ship FOUND_IN to/from Sanguisorba Officinalis (Plant) Rel Props:Reference:
110. Outgoing r'ship FOUND_IN to/from Saponaria Officinalis (Plant) Rel Props:Reference:
111. Outgoing r'ship FOUND_IN to/from Sassafras Officinalis (Plant) Rel Props:Reference:
112. Outgoing r'ship FOUND_IN to/from Schefflera Bodinieri (Plant) Rel Props:Reference:
113. Outgoing r'ship FOUND_IN to/from Scindapsus Officinalis (Plant) Rel Props:Reference:
114. Outgoing r'ship FOUND_IN to/from Styrax Officinalis (Plant) Rel Props:Reference:
115. Outgoing r'ship FOUND_IN to/from Tetradium Fraxinifolium (Plant) Rel Props:Reference:
116. Outgoing r'ship FOUND_IN to/from Tetradium Glabrifolium (Plant) Rel Props:Reference:
117. Outgoing r'ship FOUND_IN to/from Tetradium Ruticarpum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
118. Outgoing r'ship FOUND_IN to/from Tetradium Trichotomum (Plant) Rel Props:Reference:
119. Outgoing r'ship FOUND_IN to/from Tylophora Asthmatica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
120. Outgoing r'ship FOUND_IN to/from Tylophora Atrofolliculata (Plant) Rel Props:Reference:
121. Outgoing r'ship FOUND_IN to/from Tylophora Crebriflora (Plant) Rel Props:Reference:
122. Outgoing r'ship FOUND_IN to/from Tylophora Dalzelli (Plant) Rel Props:Reference:
123. Outgoing r'ship FOUND_IN to/from Tylophora Fasciculata (Plant) Rel Props:Reference:
124. Outgoing r'ship FOUND_IN to/from Tylophora Flava (Plant) Rel Props:Reference:
125. Outgoing r'ship FOUND_IN to/from Tylophora Floribunda (Plant) Rel Props:Reference:
126. Outgoing r'ship FOUND_IN to/from Tylophora Hirsuta (Plant) Rel Props:Reference:
127. Outgoing r'ship FOUND_IN to/from Tylophora Indica (Plant) Rel Props:Reference:
128. Outgoing r'ship FOUND_IN to/from Tylophora Mollissima (Plant) Rel Props:Reference:
129. Outgoing r'ship FOUND_IN to/from Tylophora Ovata (Plant) Rel Props:Reference:
130. Outgoing r'ship FOUND_IN to/from Tylophora Tanakae (Plant) Rel Props:Reference:
131. Outgoing r'ship FOUND_IN to/from Valeriana Officinalis (Plant) Rel Props:Reference:
132. Outgoing r'ship FOUND_IN to/from Verbena Officinalis (Plant) Rel Props:Reference:

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(1S)-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaene-21-carbaldehyde

Graph

Phytochemical Properties

Associated Connections 132

Plant Connections 132