Bicyclomahanimbine
PubChem CID: 5315364
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| Compound Synonyms | Bicyclomahanimbine, 31077-94-8, 1,2,2a,10,10c,11,11a,11b-Octahydro-2a,4,11,11-tetramethyl-3-oxa-10-azacyclobut[3,4]indeno[5,6-a]fluorene, 9CI, 13,16,20,20-tetramethyl-15-oxa-4-azahexacyclo[14.4.1.0^{2,14}.0^{3,11}.0^{5,10}.0^{19,21}]henicosa-2,5,7,9,11,13-hexaene, 13,16,20,20-tetramethyl-15-oxa-4-azahexacyclo[14.4.1.02,14.03,11.05,10.019,21]henicosa-2(14),3(11),5,7,9,12-hexaene, 1,2,2a,10,10C,11,11a,11b-Octahydro-2a,4,11,11-tetramethyl-3-oxa-10-azacyclobut(3,4)indeno(5,6-a)fluorene, 9ci, 13,16,20,20-tetramethyl-15-oxa-4-azahexacyclo(14.4.1.0^(2,14).0^(3,11).0^(5,10).0^(19,21))henicosa-2,5,7,9,11,13-hexaene, 13,16,20,20-tetramethyl-15-oxa-4-azahexacyclo(14.4.1.02,14.03,11.05,10.019,21)henicosa-2(14),3(11),5,7,9,12-hexaene, CHEBI:179460, DTXSID401315876 |
|---|---|
| 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)CC1C2CCC2CC3CCC4CC(C34)C21 |
| Np Classifier Class | Carbazole alkaloids |
| Deep Smiles | Cccccccccc6[nH]c9cc%13OCC)CCCC5C9C4C)C |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1C2CCC2OC3CCC4CC(C43)C21 |
| Classyfire Subclass | Carbazoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 587.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 13,16,20,20-tetramethyl-15-oxa-4-azahexacyclo[14.4.1.02,14.03,11.05,10.019,21]henicosa-2(14),3(11),5,7,9,12-hexaene |
| Prediction Hob | 1.0 |
| Class | Indoles and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 5.8 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Carbazoles |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H25NO |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)[nH]c1c3c(ccc12)OC1CCC2CC3C21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CUSONBTUCOAEMV-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.4782608695652174 |
| Logs | -6.691 |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Logd | 5.149 |
| Synonyms | 1,2,2a,10,10C,11,11a,11b-Octahydro-2a,4,11,11-tetramethyl-3-oxa-10-azacyclobut[3,4]indeno[5,6-a]fluorene, 9ci, bicyclomahanimbine |
| Esol Class | Moderately soluble |
| Functional Groups | cOC, c[nH]c |
| Compound Name | Bicyclomahanimbine |
| 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 | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.9149458 |
| Inchi | InChI=1S/C23H25NO/c1-12-11-14-13-7-5-6-8-16(13)24-20(14)17-19-18-15(22(19,2)3)9-10-23(18,4)25-21(12)17/h5-8,11,15,18-19,24H,9-10H2,1-4H3 |
| Smiles | CC1=CC2=C(C3=C1OC4(CCC5C4C3C5(C)C)C)NC6=CC=CC=C62 |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Carbazoles |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Murraya Koenigii (Plant) Rel Props:Reference:ISBN:9770972795006 - 2. Outgoing r'ship
FOUND_INto/from Murraya Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all