Pyrrolo(4,3,2-de)quinolinium, 1,3,4,5-tetrahydro-6-hydroxy-5,5-dimethyl-
PubChem CID: 205042
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| Compound Synonyms | Dehydrobufotenine, 17232-69-8, Pyrrolo(4,3,2-de)quinolinium, 1,3,4,5-tetrahydro-6-hydroxy-5,5-dimethyl-, 7,7-dimethyl-2-aza-7-azoniatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-9-ol, DTXSID90169256, 5,5-Dimethyl-6-hydroxy-1,3,4,5-tetrahydropyrrolo(4,3,2-de)quinolinium, DTXCID3091747, CHEBI:229095 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 36.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCCC3CCC(C1)C23 |
| Np Classifier Class | Pyrroloquinoline alkaloids |
| Deep Smiles | Occcccc6[N+]C)C)CCc6c[nH]9 |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Quinolines and derivatives |
| Scaffold Graph Node Level | C1CC2NCCC3CNC(C1)C32 |
| Classyfire Subclass | Pyrroloquinolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 266.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7,7-dimethyl-2-aza-7-azoniatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-9-ol |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H15N2O+ |
| Scaffold Graph Node Bond Level | c1cc2c3c(c[nH]c3c1)CC[NH2+]2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XRZDSPVDZKCARG-UHFFFAOYSA-O |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.038 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.74 |
| Synonyms | dehydrobufotenine |
| Esol Class | Soluble |
| Functional Groups | cO, c[N+](C)(C)C, c[nH]c |
| Compound Name | Pyrrolo(4,3,2-de)quinolinium, 1,3,4,5-tetrahydro-6-hydroxy-5,5-dimethyl- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 203.118 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 203.118 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 203.26 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H14N2O/c1-14(2)6-5-8-7-13-9-3-4-10(15)12(14)11(8)9/h3-4,7,13H,5-6H2,1-2H3/p+1 |
| Smiles | C[N+]1(CCC2=CNC3=C2C1=C(C=C3)O)C |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Aquilaria Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Arundo Donax (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all