Koenine
PubChem CID: 5318827
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| Compound Synonyms | Koenine, Kenine, 28200-63-7, 3,11-Dihydro-3,3,5-trimethylpyrano[3,2-a]carbazol-8-ol, T9B5DU7GNZ, mk279, 3,3,5-trimethyl-11H-pyrano[3,2-a]carbazol-8-ol, CHEBI:173980, DTXSID801210874, Pyrano[3,2-a]carbazol-8-ol, 3,11-dihydro-3,3,5-trimethyl-, 3,11-Dihydro-3,3,5-trimethylpyrano[3,2-a]carbazol-8-ol, 9CI, 5,5,8-trimethyl-6-oxa-17-azatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1,3,7,9,11,13,15-heptaen-13-ol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 45.3 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1C3CCCCC3CCC21 |
| Np Classifier Class | Carbazole alkaloids |
| Deep Smiles | Occcccc6)cccC)ccc6[nH]9))C=CCO6)C)C |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1C3CCCOC3CCC21 |
| Classyfire Subclass | Carbazoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 446.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,3,5-trimethyl-11H-pyrano[3,2-a]carbazol-8-ol |
| Prediction Hob | 1.0 |
| Class | Indoles and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 4.3 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Carbazoles |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H17NO2 |
| Scaffold Graph Node Bond Level | C1=Cc2c(ccc3c2[nH]c2ccccc23)OC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VISKLVOLGCYFCW-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2222222222222222 |
| Logs | -3.271 |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Logd | 4.39 |
| Synonyms | 3,11-Dihydro-3,3,5-trimethylpyrano[3,2-a]carbazol-8-ol, 9ci, Kenine, koenine |
| Esol Class | Moderately soluble |
| Functional Groups | cC=CC, cO, cOC, c[nH]c |
| Compound Name | Koenine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 279.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 279.126 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 279.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -4.7515970380952375 |
| Inchi | InChI=1S/C18H17NO2/c1-10-8-14-13-9-11(20)4-5-15(13)19-16(14)12-6-7-18(2,3)21-17(10)12/h4-9,19-20H,1-3H3 |
| Smiles | CC1=CC2=C(C3=C1OC(C=C3)(C)C)NC4=C2C=C(C=C4)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Carbazoles |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Murraya Koenigii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Murraya Kwangsiensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all