Decussine
PubChem CID: 156336
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| Compound Synonyms | Decussine, 75375-52-9, BRN 5603747, (R)-1,8-Dimethyl-1,2,3,8-tetrahydro-1,7b,10-triazabenzo(5,6)cyclohepta(1,2,3-jk)fluorene, DTXSID70226336, 17,13-Dimethyl-5,6-dihydro-7H,13H-pyrido(4',3':6,5)azepino(1,2,3-l,m)-beta-carboline, 17,13-dimethyl-5,6-dihydro-7H,13H-pyrido(4',3':6,5)azepino(1,2,3,-1,m)-beta-carboline, (20R)-11,20-dimethyl-1,11,17-triazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-2,4,6,8(21),12,14(19),15,17-octaene, 1,7b,10-Triazabenzo(5,6)cyclohepta(1,2,3-jk)fluorene, 1,2,3,8-tetrahydro-1,8-dimethyl-, (R)-, (R)-1,8-dimethyl-1,2,3,8-tetrahydro-1,7b,10-triazabenzo[5,6]cyclohepta[1,2,3-jk]fluorene, 7,11,13a-Triazabenzo(5,6)cyclohepta(1,2,3-jk)fluorene, 5,6,7,13-tetrahydro-7,13-dimethyl-, (R)-, (20R)-11,20-dimethyl-1,11,17-triazapentacyclo(10.8.1.02,7.08,21.014,19)henicosa-2,4,6,8(21),12,14(19),15,17-octaene, CHEMBL454319, DTXCID70148827 |
|---|---|
| Topological Polar Surface Area | 21.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 501.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (20R)-11,20-dimethyl-1,11,17-triazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-2,4,6,8(21),12,14(19),15,17-octaene |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C20H19N3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CSRPMFCRBOSISJ-CYBMUJFWSA-N |
| Fcsp3 | 0.25 |
| Logs | -3.972 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.585 |
| Compound Name | Decussine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 301.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 301.158 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 301.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.289145295652174 |
| Inchi | InChI=1S/C20H19N3/c1-13-17-12-21-9-7-14(17)11-19-20-16(8-10-22(19)2)15-5-3-4-6-18(15)23(13)20/h3-7,9,11-13H,8,10H2,1-2H3/t13-/m1/s1 |
| Smiles | C[C@@H]1C2=C(C=CN=C2)C=C3C4=C(CCN3C)C5=CC=CC=C5N14 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Decursiva (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Seseli Grandivittatum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Strychnos Decussata (Plant) Rel Props:Source_db:cmaup_ingredients