Ochrolifuanine E
PubChem CID: 44559859
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | ochrolifuanine E, (2S,3R,12bR)-3-ethyl-2-(((1S)-2,3,4,9-tetrahydro-1H-pyrido(3,4-b)indol-1-yl)methyl)-1,2,3,4,6,7,7a,12,12a,12b-decahydroindolo(2,3-a)quinolizine, (2S,3R,12bR)-3-ethyl-2-[[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,7a,12,12a,12b-decahydroindolo[2,3-a]quinolizine, CHEMBL486025 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 43.1 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1C(CC3CCC4CCC5C6CCCCC6CC5C4C3)CCCC21 |
| Np Classifier Class | Corynanthe type |
| Deep Smiles | CC[C@H]CNCCCC[C@H]6C[C@@H]%10C[C@@H]NCCcc6[nH]cc5cccc6)))))))))))))))))Ncc5cccc6 |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Harmala alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1C(CC3CCN4CCC5C6CCCCC6NC5C4C3)NCCC21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 697.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2S,3R,12bR)-3-ethyl-2-[[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,7a,12,12a,12b-decahydroindolo[2,3-a]quinolizine |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 5.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H36N4 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)NC1C2CCN2CCC(CC3NCCc4c3[nH]c3ccccc43)CC12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WPRCHZNIQPXBQO-QTZZMGCWSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.5172413793103449 |
| Logs | -3.882 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.553 |
| Synonyms | ochrolifuanine e |
| Esol Class | Poorly soluble |
| Functional Groups | CN(C)C, CNC, cNC, c[nH]c |
| Compound Name | Ochrolifuanine E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 440.294 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.294 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 440.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -6.005200636363636 |
| Inchi | InChI=1S/C29H36N4/c1-2-18-17-33-14-12-23-21-8-4-6-10-25(21)32-29(23)27(33)16-19(18)15-26-28-22(11-13-30-26)20-7-3-5-9-24(20)31-28/h3-10,18-19,23,26-27,29-32H,2,11-17H2,1H3/t18-,19-,23?,26-,27+,29?/m0/s1 |
| Smiles | CC[C@H]1CN2CCC3C([C@H]2C[C@@H]1C[C@H]4C5=C(CCN4)C6=CC=CC=C6N5)NC7=CC=CC=C37 |
| Nring | 7.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Dyera Costulata (Plant) Rel Props:Reference:ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Strychnos Potatorum (Plant) Rel Props:Source_db:cmaup_ingredients