N-(p-Hydroxyphenethyl)actinidine
PubChem CID: 442550
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| Compound Synonyms | N-(p-Hydroxyphenethyl)actinidine, 15794-92-0, 4-[2-[(7S)-4,7-dimethyl-6,7-dihydro-5H-cyclopenta[c]pyridin-2-ium-2-yl]ethyl]phenol, AC1L9D28, C09984, CHEBI:7102, DTXSID70331873, Q27107443 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 24.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CCC2CCC3CCCC3C2)CC1 |
| Np Classifier Class | Terpenoid alkaloids, Pyridine alkaloids |
| Deep Smiles | Occcccc6))CC[n+]ccC)ccc6)[C@@H]C)CC5 |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Phenols |
| Scaffold Graph Node Level | C1CCC(CCN2CCC3CCCC3C2)CC1 |
| Classyfire Subclass | 1-hydroxy-2-unsubstituted benzenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 311.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 4-[2-[(7S)-4,7-dimethyl-6,7-dihydro-5H-cyclopenta[c]pyridin-2-ium-2-yl]ethyl]phenol |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 4.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H22NO+ |
| Scaffold Graph Node Bond Level | c1ccc(CC[n+]2ccc3c(c2)CCC3)cc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CKHCFVWFFIHGMT-ZDUSSCGKSA-O |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3888888888888889 |
| Logs | -3.339 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.56 |
| Synonyms | n-(p-hydroxyphenethyl)actinidine |
| Esol Class | Moderately soluble |
| Functional Groups | cO, c[n+](c)C |
| Compound Name | N-(p-Hydroxyphenethyl)actinidine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 268.17 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 268.17 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 268.4 |
| 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 | -4.301456 |
| Inchi | InChI=1S/C18H21NO/c1-13-3-8-17-14(2)11-19(12-18(13)17)10-9-15-4-6-16(20)7-5-15/h4-7,11-13H,3,8-10H2,1-2H3/p+1/t13-/m0/s1 |
| Smiles | C[C@H]1CCC2=C1C=[N+](C=C2C)CCC3=CC=C(C=C3)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids, Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Pseudoalkaloids, Nicotinic acid alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Valeriana Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all