Trigonostemine C
PubChem CID: 136196557
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| Compound Synonyms | Trigonostemine C, (2-hydroxy-1H-indol-3-yl)-(7-methoxy-9H-pyrido(3,4-b)indol-1-yl)methanone, (2-hydroxy-1H-indol-3-yl)-(7-methoxy-9H-pyrido[3,4-b]indol-1-yl)methanone, CHEMBL1957110 |
|---|---|
| Topological Polar Surface Area | 91.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 573.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2-hydroxy-1H-indol-3-yl)-(7-methoxy-9H-pyrido[3,4-b]indol-1-yl)methanone |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Molecular Formula | C21H15N3O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KXSXMTWFKGXALP-UHFFFAOYSA-N |
| Fcsp3 | 0.0476190476190476 |
| Logs | -6.006 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.475 |
| Compound Name | Trigonostemine C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 357.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 357.111 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 357.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.371250762962962 |
| Inchi | InChI=1S/C21H15N3O3/c1-27-11-6-7-12-13-8-9-22-19(18(13)23-16(12)10-11)20(25)17-14-4-2-3-5-15(14)24-21(17)26/h2-10,23-24,26H,1H3 |
| Smiles | COC1=CC2=C(C=C1)C3=C(N2)C(=NC=C3)C(=O)C4=C(NC5=CC=CC=C54)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Trigonostemon Lii (Plant) Rel Props:Source_db:cmaup_ingredients