Daibucarboline B
PubChem CID: 56925485
Connections displayed (default: 10).
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| Compound Synonyms | Daibucarboline B, CHEBI:69068, Q27137408 |
|---|---|
| Topological Polar Surface Area | 95.4 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 494.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (6-hydroxy-3-methoxy-9H-pyrido[3,4-b]indol-1-yl)-(4-hydroxyphenyl)methanone |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C19H14N2O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PLWQOMURVJHKRD-UHFFFAOYSA-N |
| Fcsp3 | 0.0526315789473684 |
| Logs | -5.021 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.456 |
| Compound Name | Daibucarboline B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 334.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.095 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 334.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.5389522 |
| Inchi | InChI=1S/C19H14N2O4/c1-25-16-9-14-13-8-12(23)6-7-15(13)20-17(14)18(21-16)19(24)10-2-4-11(22)5-3-10/h2-9,20,22-23H,1H3 |
| Smiles | COC1=NC(=C2C(=C1)C3=C(N2)C=CC(=C3)O)C(=O)C4=CC=C(C=C4)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Delphinium Occidentale (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Neolitsea Daibuensis (Plant) Rel Props:Source_db:cmaup_ingredients