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Tryptanthrine

PubChem CID: 73549

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Compound Synonyms Tryptanthrin, Indolo[2,1-b]quinazoline-6,12-dione, 13220-57-0, Tryptanthrine, TCMDC-125859, GNF-PF-2691, Indolo(2,1-b)quinazoline-6,12-dione, MFCD00012073, NSC 349447, TRIPTANTRIN, 4Y6E3F2U66, NSC-349447, CHEBI:9768, CHEMBL306946, DTXSID90157431, 6,12-dihydro-6,12-dioxoindole(2,1-b)quinazoline, NSC349447, C15H8N2O2, SR-01000521538, Tryptantherin, Trypthanthrine, Indolo[2,1-b]quinazoline-6,12-dione, Couroupitine A, NSC 349447, TryptanthrinTryptanthrine, , indolo(2,1-b)quinazolin-6,12-dione, Indolo[2,12-dione, Tryptanthrin (Standard), indolo (2, 1b) quinazoline-6, 12 dione, Oprea1_754264, MLS001049121, UNII-4Y6E3F2U66, GTPL8224, SCHEMBL2426211, DTXCID0079922, HY-N6607R, Tryptanthrin - Bio-X trade mark, Tryptanthrin, >=98% (HPLC), HMS2271H05, HY-N6607, BDBM50240612, NSC827100, s5686, STK078931, AKOS000671350, CCG-208326, FT66458, NSC-827100, NCGC00160337-01, NCGC00160337-02, BT300137, DA-78676, DS-15687, NCI60_003113, SMR000386951, SY017117, CS-0034349, NS00094832, Indolo(2,1-b)quinazoline-6,12-dione (8CI), SR-01000521538-1, SR-01000521538-4, BRD-K76973696-001-12-6, Indolo(2,1-b)quinazoline-6,12-dione (8CI)(9CI), Q27089028, Indolo[2 pound not1-b]quinazoline-6 pound not12-dione, 106-491-9
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 49.7
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1C2CCCCC2C2C(C)C3CCCCC3CC12
Np Classifier Class Quinazoline alkaloids
Deep Smiles O=Ccncccccc6c=O)n%10-cc%13cccc6
Heavy Atom Count 19.0
Classyfire Class Diazanaphthalenes
Scaffold Graph Node Level OC1C2CCCCC2N2C(O)C3CCCCC3NC12
Classyfire Subclass Benzodiazines
Isotope Atom Count 0.0
Molecular Complexity 471.0
Database Name cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P35354, P02545, P42858, Q03164, P51151, P10636, Q194T2, O97447, O15118, P00811, P51450, Q16236, Q92830, Q96QE3, P9WMR3, Q8IL88, P9WHJ3, Q9UNA4, P84022, P08659, P09917, P11388, O75496, Q77YF9, O42275, P81908, P08684, P33261, P11712, Q9NUW8, P14902, Q03431, Q9NR56, P11166, O97467, O61059, Q6ZQW0, n.a., Q92887, P45983, P04629, Q16620, P48775, P0DTD1
Iupac Name indolo[2,1-b]quinazoline-6,12-dione
Prediction Hob 1.0
Class Diazanaphthalenes
Veber Rule True
Classyfire Superclass Organoheterocyclic compounds
Target Id NPT31, NPT483, NPT1197, NPT1038, NPT537, NPT51, NPT538, NPT570, NPT1078, NPT2961
Xlogp 2.1
Superclass Organoheterocyclic compounds
Subclass Benzodiazines
Gsk 4 400 Rule True
Molecular Formula C15H8N2O2
Scaffold Graph Node Bond Level O=C1c2ccccc2-n2c1nc1ccccc1c2=O
Prediction Swissadme 0.0
Inchi Key VQQVWGVXDIPORV-UHFFFAOYSA-N
Silicos It Class Moderately soluble
Fcsp3 0.0
Logs -4.808
Rotatable Bond Count 0.0
Logd 2.124
Synonyms Tryptanthrine, 6,12-Dihydro-6,12-dioxoindole(2,1-b)quinazoline, Tryptanthrin, couroupitine a, indolo[2,1-b]quinazoline-6,12-dione, tryptanthrin
Esol Class Soluble
Functional Groups c-n(c)c, c=O, cC(c)=O, cnc
Compound Name Tryptanthrine
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 248.059
Formal Charge 0.0
Monoisotopic Mass 248.059
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 248.24
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 -4.333252094736841
Inchi InChI=1S/C15H8N2O2/c18-13-10-6-2-4-8-12(10)17-14(13)16-11-7-3-1-5-9(11)15(17)19/h1-8H
Smiles C1=CC=C2C(=C1)C(=O)N3C4=CC=CC=C4C(=O)C3=N2
Nring 4.0
Np Classifier Biosynthetic Pathway Alkaloids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Indoloquinazolines
Np Classifier Superclass Anthranilic acid alkaloids

  • 1. Outgoing r'ship FOUND_IN to/from Agathosma Mundtii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Cotoneaster Simonsii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Couroupita Guianensis (Plant) Rel Props:Reference:ISBN:9788185042114
  • 4. Outgoing r'ship FOUND_IN to/from Cucumis Sativus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Hordeum Vulgare (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Isatis Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Lycopersicon Esculentum (Plant) Rel Props:Source_db:npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Nicotiana Tabacum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Persicaria Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Phaius Mishmensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Remijia Bicolorata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Solanum Lycopersicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Solanum Tuberosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Strobilanthes Cusia (Plant) Rel Props:Reference:ISBN:9788185042114
  • 15. Outgoing r'ship FOUND_IN to/from Viburnum Orientale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Zea Mays (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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