Mecambridine
PubChem CID: 161692
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| Compound Synonyms | Mecambridine, 31098-60-9, 6H-Benzo[g]-1,3-benzodioxolo[5,6-a]quinolizine-12-methanol, 5,8,13,13a-tetrahydro-10,11,14-trimethoxy-, (13aS)-, [(1S)-3,17,18-trimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaen-19-yl]methanol, Mecambrioline, Oreophilin, Oreophiline, (-)-Mecambridine, 6H-Benzo(g)-1,3-benzodioxolo(5,6-a)quinolizine-12-methanol, 5,8,13,13a-tetrahydro-10,11,14-trimethoxy-, (S)-, 6H-Benzo[g]-1,3-benzodioxolo[5,6-a]quinolizine-12-methanol, 5,8,13,13a-tetrahydro-10,11,14-trimethoxy-, (S)-, DTXSID50953198, RJZGHQFMKACAHM-INIZCTEOSA-N, AKOS040735098, (10,11,14-Trimethoxy-5,8,13,13a-tetrahydro-2H,6H-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-12-yl)methanol, (10,11,14-Trimethoxy-5,8,13,13a-tetrahydro-6H-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinolin-12-yl)methanol # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 69.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CC3C(CCC4CC5CCCC5CC43)CC2C1 |
| Np Classifier Class | Isoquinoline alkaloids, Protoberberine alkaloids |
| Deep Smiles | COcccCNCCcc[C@@H]6Cc%10cc%14OC)))CO))))))cOC))ccc6)OCO5 |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Protoberberine alkaloids and derivatives |
| Scaffold Graph Node Level | C1CCC2CN3CCC4CC5OCOC5CC4C3CC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 578.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(1S)-3,17,18-trimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaen-19-yl]methanol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H25NO6 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CC1c3cc4c(cc3CCN1C2)OCO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RJZGHQFMKACAHM-INIZCTEOSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.4545454545454545 |
| Logs | -2.051 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.531 |
| Synonyms | mecambridine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, CO, c1cOCO1, cOC |
| Compound Name | Mecambridine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 399.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 399.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 399.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.7447534965517253 |
| Inchi | InChI=1S/C22H25NO6/c1-25-17-7-13-9-23-5-4-12-6-18-21(29-11-28-18)22(27-3)19(12)16(23)8-14(13)15(10-24)20(17)26-2/h6-7,16,24H,4-5,8-11H2,1-3H3/t16-/m0/s1 |
| Smiles | COC1=C(C(=C2C[C@H]3C4=C(C5=C(C=C4CCN3CC2=C1)OCO5)OC)CO)OC |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Meconopsis Punicea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Pandanus Odorifer (Plant) Rel Props:Reference:ISBN:9788185042138 - 3. Outgoing r'ship
FOUND_INto/from Papaver Orientale (Plant) Rel Props:Reference:ISBN:9788185042084