Serotobenine
PubChem CID: 11725426
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| Compound Synonyms | Serotobenine, (3S,4S)-3-(4-hydroxy-3-methoxyphenyl)-2-oxa-6,11-diazatetracyclo[7.5.2.04,15.012,16]hexadeca-1(15),9,12(16),13-tetraen-5-one, (3S,4S)-3-(4-hydroxy-3-methoxyphenyl)-2-oxa-6,11-diazatetracyclo(7.5.2.04,15.012,16)hexadeca-1(15),9,12(16),13-tetraen-5-one, CHEMBL5208739 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 83.6 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC2CCC3CCC4CC(C5CCCCC5)C1C4C23 |
| Deep Smiles | COcccccc6O))))[C@H]Occ[C@@H]5C=O)NCCcc8ccc%12))[nH]c5 |
| Heavy Atom Count | 26.0 |
| Classyfire Class | 2-arylbenzofuran flavonoids |
| Scaffold Graph Node Level | OC1NCCC2CNC3CCC4OC(C5CCCCC5)C1C4C23 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 558.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3S,4S)-3-(4-hydroxy-3-methoxyphenyl)-2-oxa-6,11-diazatetracyclo[7.5.2.04,15.012,16]hexadeca-1(15),9,12(16),13-tetraen-5-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H18N2O4 |
| Scaffold Graph Node Bond Level | O=C1NCCc2c[nH]c3ccc4c(c23)C1C(c1ccccc1)O4 |
| Inchi Key | GEJUXZYANAYHRZ-RBUKOAKNSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | serotobenine, serotobenine (indole alkaloid) |
| Esol Class | Soluble |
| Functional Groups | CNC(C)=O, cO, cOC, c[nH]c |
| Compound Name | Serotobenine |
| Exact Mass | 350.127 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 350.127 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 350.4 |
| Gi Absorption | True |
| 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/C20H18N2O4/c1-25-15-8-10(2-4-13(15)23)19-18-17-14(26-19)5-3-12-16(17)11(9-22-12)6-7-21-20(18)24/h2-5,8-9,18-19,22-23H,6-7H2,1H3,(H,21,24)/t18-,19+/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)[C@@H]2[C@@H]3C4=C(O2)C=CC5=C4C(=CN5)CCNC3=O)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Carthamus Tinctorius (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729