Bismahanine
PubChem CID: 10327320
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| Compound Synonyms | Bismahanine, SCHEMBL25937950, CHEBI:168805, DTXSID801105255, 160023-56-3, [8,10a(2)-Bipyrano[3,2-a]carbazole]-9,9a(2)-diol, 3,3a(2),11,11a(2)-tetrahydro-3,3a(2),5,5a(2)-tetramethyl-3,3a(2)-bis(4-methyl-3-pentenyl)-, 10-[9-hydroxy-3,5-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazol-8-yl]-3,5-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazol-9-ol, 13-[9-hydroxy-3,5-dimethyl-3-(4-methylpent-3-en-1-yl)-3H,11H-pyrano[3,2-a]carbazol-10-yl]-5,8-dimethyl-5-(4-methylpent-3-en-1-yl)-6-oxa-17-azatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1,3,7,9,11,13,15-heptaen-14-ol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 90.5 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C3CC(C4CCCC5C4CC4C6CCCCC6CCC45)CCC3CC21 |
| Np Classifier Class | Carbazole alkaloids |
| Deep Smiles | CC=CCCCC)C=CccO6)cC)ccc6[nH]cc5cccc6)O))ccO)cccc6[nH]cc5cccc6C=CCO6)C)CCC=CC)C))))))))))C)))))))))))))))))))))))))))))C |
| Heavy Atom Count | 52.0 |
| Classyfire Class | Indoles and derivatives |
| Description | Alkaloid from the stem bark of Murraya koenigii (curryleaf tree). Bismahanine is found in herbs and spices. |
| Scaffold Graph Node Level | C1COC2CCC3C4CC(C5CCCC6C7CCC8OCCCC8C7NC56)CCC4NC3C2C1 |
| Classyfire Subclass | Carbazoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1430.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 10-[9-hydroxy-3,5-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazol-8-yl]-3,5-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazol-9-ol |
| Class | Indoles and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 12.2 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Carbazoles |
| Gsk 4 400 Rule | False |
| Molecular Formula | C46H48N2O4 |
| Scaffold Graph Node Bond Level | C1=Cc2c(ccc3c2[nH]c2ccc(-c4cccc5c4[nH]c4c6c(ccc45)OCC=C6)cc23)OC1 |
| Inchi Key | DUWZYYIUQUHQBX-UHFFFAOYSA-N |
| Silicos It Class | Insoluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | bismahanine |
| Esol Class | Insoluble |
| Functional Groups | CC=C(C)C, cC=CC, cO, cOC, c[nH]c |
| Compound Name | Bismahanine |
| Kingdom | Organic compounds |
| Exact Mass | 692.361 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 692.361 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 692.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C46H48N2O4/c1-25(2)11-9-17-45(7)19-15-30-40-34(22-28(6)43(30)51-45)32-23-35(38(50)24-36(32)47-40)39-37(49)14-13-29-33-21-27(5)44-31(41(33)48-42(29)39)16-20-46(8,52-44)18-10-12-26(3)4/h11-16,19-24,47-50H,9-10,17-18H2,1-8H3 |
| Smiles | CC1=CC2=C(C3=C1OC(C=C3)(C)CCC=C(C)C)NC4=C2C=CC(=C4C5=C(C=C6C(=C5)C7=C(N6)C8=C(C(=C7)C)OC(C=C8)(C)CCC=C(C)C)O)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Carbazoles |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Murraya Koenigii (Plant) Rel Props:Reference:ISBN:9788185042145