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Mahanimbine

PubChem CID: 167963

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Compound Synonyms Mahanimbine, 21104-28-9, (+)-Mahanimbine, Rel-(+)-Mahanimbine, Mahanimbin, CHEBI:6646, 3,5-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazole, Pyrano(3,2-a)carbazole, 3,11-dihydro-3,5-dimethyl-3-(4-methyl-3-pentenyl)-, (+)-, DTXSID601035072, 3,5-dimethyl-3-(4-methylpent-3-en-1-yl)-3,11-dihydropyrano[3,2-a]carbazole, NSC186884, (+)-3,11-Dihydro-3,5-dimethyl-3-(4-methyl-3-pentenyl)pyrano(3,2-a)carbazole, (+)-3,11-Dihydro-3,5-dimethyl-3-(4-methyl-3-pentenyl)pyrano[3,2-a]carbazole, 24948-14-9, 3,5-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano(3,2-a)carbazole, C09220, CHEMBL495873, MEGxp0_002025, SCHEMBL2991765, Mahanimbine, analytical standard, ACon1_002475, HTNVFUBCWIYPJN-UHFFFAOYSA-N, DTXCID501519536, BDBM50207385, FS-7575, NSC-186884, NCGC00160181-01, NCGC00160181-02, NCGC00160181-03, DA-75252, FD137460, AK-693/40962734, Q27107290, (+)-3,11-Dihydro-3,5-dimethyl-3-(4-methyl-3-penten-1-yl)pyrano[3,2-a]carbazole, 3,5-Dimethyl-3-(4-methyl-pent-3-enyl)-3,11-dihydro-4-oxa-11-aza-benzo[a]fluorene, Pyrano[3,2-a]carbazole, 3,11-dihydro-3,5-dimethyl-3-(4-methyl-3-penten-1-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-heptaene
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 25.0
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC2C(C1)CC1C3CCCCC3CCC21
Np Classifier Class Carbazole alkaloids
Deep Smiles CC=CCCCC)C=CccO6)cC)ccc6[nH]cc5cccc6)))))))))))))))))))C
Heavy Atom Count 25.0
Classyfire Class Indoles and derivatives
Description Alkaloid from the stem bark of Murraya koenigii (curryleaf tree). (±)-Mahanimbine is found in herbs and spices.
Scaffold Graph Node Level C1CCC2C(C1)NC1C3CCCOC3CCC21
Classyfire Subclass Carbazoles
Isotope Atom Count 0.0
Molecular Complexity 548.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P10636, Q03164, O42713, Q9NUW8, P16233
Iupac Name 3,5-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazole
Prediction Hob 1.0
Class Indoles and derivatives
Veber Rule True
Classyfire Superclass Organoheterocyclic compounds
Target Id NPT51, NPT2797
Xlogp 6.6
Superclass Organoheterocyclic compounds
Subclass Carbazoles
Gsk 4 400 Rule False
Molecular Formula C23H25NO
Scaffold Graph Node Bond Level C1=Cc2c(ccc3c2[nH]c2ccccc23)OC1
Prediction Swissadme 0.0
Inchi Key HTNVFUBCWIYPJN-UHFFFAOYSA-N
Silicos It Class Poorly soluble
Fcsp3 0.3043478260869565
Logs -6.743
Rotatable Bond Count 3.0
State Solid
Logd 5.258
Synonyms (+)-3,11-Dihydro-3,5-dimethyl-3-(4-methyl-3-pentenyl)pyrano[3,2-a]carbazole, Mahanimbine, mahanimbine
Esol Class Poorly soluble
Functional Groups CC=C(C)C, cC=CC, cOC, c[nH]c
Compound Name Mahanimbine
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 331.194
Formal Charge 0.0
Monoisotopic Mass 331.194
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 331.4
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic heteropolycyclic compounds
Lipinski Rule Of 5 True
Esol -6.2587458
Inchi InChI=1S/C23H25NO/c1-15(2)8-7-12-23(4)13-11-18-21-19(14-16(3)22(18)25-23)17-9-5-6-10-20(17)24-21/h5-6,8-11,13-14,24H,7,12H2,1-4H3
Smiles CC1=CC2=C(C3=C1OC(C=C3)(C)CCC=C(C)C)NC4=CC=CC=C42
Nring 4.0
Np Classifier Biosynthetic Pathway Alkaloids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Taxonomy Direct Parent Carbazoles
Np Classifier Superclass Tryptophan alkaloids

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