Trichotomine
PubChem CID: 442120
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| Compound Synonyms | Trichotomine, 53472-14-3, 52GDN97EHY, UNII-52GDN97EHY, C09247, (5S)-2-[(5S)-5-carboxy-3-hydroxy-6,11-dihydro-5H-indolizino[8,7-b]indol-2-yl]-3-oxo-5,6-dihydroindolizino[8,7-b]indole-5-carboxylic acid, (2E,5S)-2-((5S)-5-Carboxy-6,11-dihydro-3-oxo-3H-indolizino(8,7-b)indol-2(5H)-ylidene)-2,5,6,11-tetrahydro-3-oxo-3H-indolizino(8,7-b)indole-5-carboxylic acid, 3H-Indolizino(8,7-b)indole-5-carboxylic acid, 2-((5S)-5-carboxy-6,11-dihydro-3-oxo-3H-indolizino(8,7-b)indol-2(5H)-ylidene)-2,5,6,11-tetrahydro-3-oxo-, (2E,5S)-, 3H-Indolizino(8,7-b)indole-5-carboxylic acid, 2-(5-carboxy-6,11-dihydro-3-oxo-3H-indolizino(8,7-b)indol-2(5H)-ylidene)-2,5,6,11-tetrahydro-3-oxo-, (S-(R*,R*-(E)))-, AC1NQYFB, (2E,5S)-2-[(5S)-5-carboxy-3-oxo-6,11-dihydro-5H-indolizino[8,7-b]indol-2-ylidene]-3-oxo-6,11-dihydro-5H-indolizino[8,7-b]indole-5-carboxylic acid, CHEBI:9693, DTXSID00415115, EX-A6299, Q7841058 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 148.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C(C2CC3CCC4C5CCCCC5CC4C3C2)CC2C1CCC1C3CCCCC3CC12 |
| Np Classifier Class | Carboline alkaloids |
| Deep Smiles | OC=O)[C@@H]CC=cccccc6=NC9=CN%13C=O)C=C5)ccc-c[nH]ccc5C[C@H]n9c%12O)))C=O)O)))))cccc6 |
| Heavy Atom Count | 40.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | OC1C(C2CC3C4NC5CCCCC5C4CCN3C2)CC2C3NC4CCCCC4C3CCN12 |
| Classyfire Subclass | Pyridoindoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1440.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (5S)-2-[(5S)-5-carboxy-3-hydroxy-6,11-dihydro-5H-indolizino[8,7-b]indol-2-yl]-3-oxo-5,6-dihydroindolizino[8,7-b]indole-5-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H20N4O6 |
| Scaffold Graph Node Bond Level | O=C1C(c2cc3n(c2)CCc2c-3[nH]c3ccccc23)=CC2=C3N=c4ccccc4=C3CCN12 |
| Inchi Key | LGVWLGJCDLVSOA-ZEQRLZLVSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | trichotomine |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)O, cC1=CC(=C(C)N=c)N(C)C1=O, cO, c[nH]c, cn(c)C |
| Compound Name | Trichotomine |
| Exact Mass | 532.138 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 532.138 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 532.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H20N4O6/c35-27-17(11-21-25-15(9-23(29(37)38)33(21)27)13-5-1-3-7-19(13)31-25)18-12-22-26-16(14-6-2-4-8-20(14)32-26)10-24(30(39)40)34(22)28(18)36/h1-8,11-12,23-24,31,35H,9-10H2,(H,37,38)(H,39,40)/t23-,24-/m0/s1 |
| Smiles | C1[C@H](N2C(=CC(=C2O)C3=CC4=C5C(=C6C=CC=CC6=N5)C[C@H](N4C3=O)C(=O)O)C7=C1C8=CC=CC=C8N7)C(=O)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Clerodendrum Trichotomum (Plant) Rel Props:Reference:ISBN:9788172362133