Auricularine
PubChem CID: 441990
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| Compound Synonyms | Auricularine, 73706-32-8, C09043, N,N-dimethyl-2-[2-[(1S,9R,10S,15R,16R)-12,14,14,19-tetramethyl-8,19-diazapentacyclo[7.7.3.01,9.02,7.010,15]nonadeca-2,4,6,11-tetraen-16-yl]-1H-indol-3-yl]ethanamine, AC1L9C25, CHEBI:2927, CHEMBL4165417, DTXSID40331704, Q27105884 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 34.3 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CC(C3C4CCCCC4C45CCCC34C3CCCCC3C5)CC2C1 |
| Np Classifier Class | Carboline alkaloids |
| Deep Smiles | CNCCccccccc6[nH]c9[C@@H][C@@H][C@@H][C@][C@]5CCN5C))))cccccc6N9)))))))))C=CCC6C)C)))C)))))))))))))))))C |
| Heavy Atom Count | 37.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | C1CCC2NC(C3C4CCCCC4C45NCCC34C3CCCCC3N5)CC2C1 |
| Classyfire Subclass | Pyrroloindoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 925.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | N,N-dimethyl-2-[2-[(1S,9R,10S,15R,16R)-12,14,14,19-tetramethyl-8,19-diazapentacyclo[7.7.3.01,9.02,7.010,15]nonadeca-2,4,6,11-tetraen-16-yl]-1H-indol-3-yl]ethanamine |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 6.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C33H42N4 |
| Scaffold Graph Node Bond Level | C1=CC2C(CC1)C(c1cc3ccccc3[nH]1)C13CCNC21Nc1ccccc13 |
| Inchi Key | RTHNIWHULJBNTJ-BXFVMDGOSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | auricularine |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=CC, CN(C)C, cN[C@](C)(C)N(C)C, c[nH]c |
| Compound Name | Auricularine |
| Exact Mass | 494.341 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 494.341 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 494.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C33H42N4/c1-21-19-25-28(31(2,3)20-21)29(30-23(15-17-36(4)5)22-11-7-9-13-26(22)34-30)32-16-18-37(6)33(25,32)35-27-14-10-8-12-24(27)32/h7-14,19,25,28-29,34-35H,15-18,20H2,1-6H3/t25-,28-,29-,32+,33+/m0/s1 |
| Smiles | CC1=C[C@H]2[C@@H]([C@H]([C@]34[C@]2(NC5=CC=CC=C53)N(CC4)C)C6=C(C7=CC=CC=C7N6)CCN(C)C)C(C1)(C)C |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Oldenlandia Auricularia (Plant) Rel Props:Reference:ISBN:9788185042114