Valerianine
PubChem CID: 442555
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| Compound Synonyms | Valerianine, (7S)-4-(methoxymethyl)-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridine, C09991, 30634-66-3, valerianin, (7S)-4-(METHOXYMETHYL)-7-METHYL-6,7-DIHYDRO-5H-CYCLOPENTA(C)PYRIDINE, AC1L9D2N, VZV3V7T7GA, CHEBI:9922, DTXSID50952904, NS00094380, Q27108518, 4-(methoxymethyl)-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridine, (-)-6,7-Dihydro-4-(methoxymethyl)-7-methyl-5H-cyclopenta[c]pyridine, 5H-Cyclopenta[c]pyridine, 6,7-dihydro-4-(methoxymethyl)-7-methyl-, (-)-, 5H-Cyclopenta[c]pyridine, 6,7-dihydro-4-(methoxymethyl)-7-methyl-, (7S)-, 6,7-Dihydro-4-(methoxymethyl)-7-methyl-5H-cyclopenta[c]pyridine, (7S)-, 2112809-96-6 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 22.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Np Classifier Class | Pyridine alkaloids, Terpenoid alkaloids |
| Deep Smiles | COCccnccc6CC[C@@H]5C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Pyridines and derivatives |
| Scaffold Graph Node Level | C1CC2CCNCC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 171.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (7S)-4-(methoxymethyl)-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridine |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H15NO |
| Scaffold Graph Node Bond Level | c1cc2c(cn1)CCC2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZRJLCVQCZVXUFB-QMMMGPOBSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5454545454545454 |
| Logs | -1.301 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.977 |
| Synonyms | valerianine |
| Esol Class | Soluble |
| Functional Groups | COC, cnc |
| Compound Name | Valerianine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 177.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 177.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 177.24 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.2005698615384612 |
| Inchi | InChI=1S/C11H15NO/c1-8-3-4-10-9(7-13-2)5-12-6-11(8)10/h5-6,8H,3-4,7H2,1-2H3/t8-/m0/s1 |
| Smiles | C[C@H]1CCC2=C1C=NC=C2COC |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Nicotinic acid alkaloids, Pseudoalkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Valeriana Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all