Borreverine
PubChem CID: 442020
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| Compound Synonyms | Borreverine, 51109-65-0, N-methyl-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, AC1L9C4E, C09082, CHEBI:3156, CHEMBL4163038, DTXSID60965388, Q27105960, N-Methyl-2-{2-[1,1,3,13-tetramethyl-2,4a,10,10a-tetrahydro-1H,5H-4b,9b-(epiminoethano)indeno[1,2-b]indol-10-yl]-1H-indol-3-yl}ethan-1-amine |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 43.1 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CC(C3C4CCCCC4C45CCCC34C3CCCCC3C5)CC2C1 |
| Np Classifier Class | Aspidosperma type |
| Deep Smiles | CNCCccccccc6[nH]c9[C@@H][C@@H][C@@H][C@][C@]5CCN5C))))cccccc6N9)))))))))C=CCC6C)C)))C |
| Heavy Atom Count | 36.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | C1CCC2NC(C3C4CCCCC4C45NCCC34C3CCCCC3N5)CC2C1 |
| Classyfire Subclass | Pyrroloindoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 897.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | N-methyl-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 | 5.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H40N4 |
| Scaffold Graph Node Bond Level | C1=CC2C(CC1)C(c1cc3ccccc3[nH]1)C13CCNC21Nc1ccccc13 |
| Inchi Key | PHMBUGRSZKDHNS-QGEDZZHQSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | borreverine |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=CC, CNC, cN[C@](C)(C)N(C)C, c[nH]c |
| Compound Name | Borreverine |
| Exact Mass | 480.325 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 480.325 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 480.7 |
| 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/C32H40N4/c1-20-18-24-27(30(2,3)19-20)28(29-22(14-16-33-4)21-10-6-8-12-25(21)34-29)31-15-17-36(5)32(24,31)35-26-13-9-7-11-23(26)31/h6-13,18,24,27-28,33-35H,14-17,19H2,1-5H3/t24-,27-,28-,31+,32+/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)CCNC)C(C1)(C)C |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Tryptophan alkaloids |
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FOUND_INto/from Spermacoce Verticillata (Plant) Rel Props:Reference:ISBN:9788172360481