Currayanine
PubChem CID: 375144
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| Compound Synonyms | Currayanine, Murrayazolidine, Cyclomahanimbine, Curryanine, 1,2,3,4,5,13-Hexahydro-5,7-dimethyl-2-(1-methylethenyl)-1,5-methanooxocino[3,2-a]carbazole, 9CI, 13,16-dimethyl-19-(prop-1-en-2-yl)-15-oxa-4-azapentacyclo[14.3.1.0^{2,14}.0^{3,11}.0^{5,10}]icosa-2,5,7,9,11,13-hexaene, 13,16-dimethyl-19-prop-1-en-2-yl-15-oxa-4-azapentacyclo[14.3.1.02,14.03,11.05,10]icosa-2(14),3(11),5,7,9,12-hexaene, 1,2,3,4,5,13-Hexahydro-5,7-dimethyl-2-(1-methylethenyl)-1,5-methanooxocino(3,2-a)carbazole, 9ci, 13,16-dimethyl-19-(prop-1-en-2-yl)-15-oxa-4-azapentacyclo(14.3.1.0^(2,14).0^(3,11).0^(5,10))icosa-2,5,7,9,11,13-hexaene, 13,16-dimethyl-19-prop-1-en-2-yl-15-oxa-4-azapentacyclo(14.3.1.02,14.03,11.05,10)icosa-2(14),3(11),5,7,9,12-hexaene, NSC654278, CHEMBL1973644, CHEBI:179458, DTXSID501317075, NSC-654278, 25488-33-9, NCI60_018842 |
|---|---|
| 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)CC1C2CCC2CC3CCCC(C3)C21 |
| Np Classifier Class | Carbazole alkaloids |
| Deep Smiles | CC=C)CCCCCC6ccO6)cC)ccc6[nH]cc5cccc6)))))))))))))))C |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | C1CC2CC(C1)C1C(CCC3C4CCCCC4NC31)O2 |
| Classyfire Subclass | Carbazoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 558.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 13,16-dimethyl-19-prop-1-en-2-yl-15-oxa-4-azapentacyclo[14.3.1.02,14.03,11.05,10]icosa-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 | 6.2 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Carbazoles |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H25NO |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)[nH]c1c3c(ccc12)OC1CCCC3C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KXNHNLQCCJZSEK-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.391304347826087 |
| Logs | -6.746 |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Logd | 4.801 |
| Synonyms | 1,2,3,4,5,13-Hexahydro-5,7-dimethyl-2-(1-methylethenyl)-1,5-methanooxocino[3,2-a]carbazole, 9ci, Curryanine, Cyclomahanimbine, Murrayazolidine, curryanine, cyclomahanimbine, murrayazolidine, murrayazolidine (cyclomahanimbine) |
| Esol Class | Poorly soluble |
| Functional Groups | C=C(C)C, cOC, c[nH]c |
| Compound Name | Currayanine |
| 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 | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -6.1009458 |
| Inchi | InChI=1S/C23H25NO/c1-13(2)15-9-10-23(4)12-18(15)20-21-17(11-14(3)22(20)25-23)16-7-5-6-8-19(16)24-21/h5-8,11,15,18,24H,1,9-10,12H2,2-4H3 |
| Smiles | CC1=CC2=C(C3=C1OC4(CCC(C3C4)C(=C)C)C)NC5=CC=CC=C52 |
| Nring | 5.0 |
| 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 Linum Usitatissimum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Murraya Koenigii (Plant) Rel Props:Reference:ISBN:9788172360818; ISBN:9788185042053; ISBN:9788185042084; ISBN:9788185042145 - 3. Outgoing r'ship
FOUND_INto/from Murraya Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all