Quebrachamine
PubChem CID: 92990
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| Compound Synonyms | Quebrachamine, (-)-Quebrachamine, 4850-21-9, Quebrachamin, CHEBI:110, 7M37I29KEU, C09235, kamassin, (15R)-15-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene, Kamassine, AC1L3P9D, AC1Q1IW9, (+)-Quebrachamine, Quebrachamine (Kassamine), QUEBRACHAMINE [MI], UNII-7M37I29KEU, QUEBRACHAMINE, (+)-, 5.ALPHA.-QUEBRACHAMINE, CHEMBL552709, SCHEMBL3412706, DTXSID50878438, EINECS 225-440-2, NS00045080, Q27105240, 2H-3,7-Methanoazacycloundecino[5,4-b]indole, 7-ethyl-1,4,5,6,7,8,9, 2H-3,7-METHANOAZACYCLOUNDECINO(5,4-B)INDOLE, 7-ETHYL-1,4,5,6,7,8,9,10-OCTAHYDRO-, (7S)-, 2H-3,7-Methanoazacycloundecino[5,4-b]indole, 7-ethyl-1,4,5,6,7,8,9,10-octahydro-, (-)-, 2H-3,7-Methanoazacycloundecino[5,4-b]indole, 7-ethyl-1,4,5,6,7,8,9,10-octahydro-, (R)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 19.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCC3CC4CCCCC4C3CCC(C1)C2 |
| Np Classifier Class | Aspidosperma type |
| Deep Smiles | CC[C@]CCCNC6)CCccCC%11))[nH]cc5cccc6 |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Quebrachamine alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1CCC3CCCN(CCC12)C3 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 369.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (15R)-15-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 4.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C19H26N2 |
| Scaffold Graph Node Bond Level | c1ccc2c3c([nH]c2c1)CCC1CCCN(CC3)C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FDNDLNFGITWTOZ-LJQANCHMSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.5789473684210527 |
| Logs | -4.012 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.784 |
| Synonyms | (-)quebrachamine, quebrachamine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, c[nH]c |
| Compound Name | Quebrachamine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 282.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 282.21 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 282.4 |
| 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 | -4.532315057142857 |
| Inchi | InChI=1S/C19H26N2/c1-2-19-10-5-12-21(14-19)13-9-16-15-6-3-4-7-17(15)20-18(16)8-11-19/h3-4,6-7,20H,2,5,8-14H2,1H3/t19-/m1/s1 |
| Smiles | CC[C@]12CCCN(C1)CCC3=C(CC2)NC4=CC=CC=C34 |
| Nring | 4.0 |
| 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 Pleiocarpa Tubicina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Rhazya Stricta (Plant) Rel Props:Reference:ISBN:9788185042114 - 3. Outgoing r'ship
FOUND_INto/from Vinca Erecta (Plant) Rel Props:Source_db:npass_chem_all