(5bR,12bS,14S)-5b,6,7,8,12b,14-Hexahydro-10,11,14-trimethoxy-1,3-dioxolo(7,8)(2)benzopyrano(3,4-a)(3)benzazepine
PubChem CID: 12309624
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| Compound Synonyms | 5140-39-6, (5bR,12bS,14S)-5b,6,7,8,12b,14-Hexahydro-10,11,14-trimethoxy-1,3-dioxolo[7,8][2]benzopyrano[3,4-a][3]benzazepine, (5bR,12bS,14S)-5b,6,7,8,12b,14-Hexahydro-10,11,14-trimethoxy-1,3-dioxolo(7,8)(2)benzopyrano(3,4-a)(3)benzazepine, DTXSID301107525 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 67.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCCC1C2CCC2C3CCCC3CCC21 |
| Np Classifier Class | Isoquinoline alkaloids |
| Deep Smiles | CO[C@H]O[C@H]cccOC))ccc6CCN[C@@H]%11cc%15cOCOc5cc9)))))))))))))))OC |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Rhoeadine alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCNC1C3CCC4OCOC4C3COC21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 549.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,11S,13S)-11,16,17-trimethoxy-6,8,12-trioxa-22-azapentacyclo[11.9.0.02,10.05,9.014,19]docosa-2(10),3,5(9),14,16,18-hexaene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H23NO6 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CCNC1c3ccc4c(c3COC21)OCO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JEUAVYPZVKRQOZ-DYXWJJEUSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.4285714285714285 |
| Logs | -2.522 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.57 |
| Synonyms | papaverrubine b |
| Esol Class | Soluble |
| Functional Groups | CNC, c1cOCO1, cOC, c[C@@H](OC)OC |
| Compound Name | (5bR,12bS,14S)-5b,6,7,8,12b,14-Hexahydro-10,11,14-trimethoxy-1,3-dioxolo(7,8)(2)benzopyrano(3,4-a)(3)benzazepine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 385.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 385.153 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 385.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.6402220571428585 |
| Inchi | InChI=1S/C21H23NO6/c1-23-15-8-11-6-7-22-18-12-4-5-14-20(27-10-26-14)17(12)21(25-3)28-19(18)13(11)9-16(15)24-2/h4-5,8-9,18-19,21-22H,6-7,10H2,1-3H3/t18-,19+,21+/m1/s1 |
| Smiles | CO[C@@H]1C2=C(C=CC3=C2OCO3)[C@@H]4[C@@H](O1)C5=CC(=C(C=C5CCN4)OC)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 Aloe Microstigma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Chrozophora Prostrata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Papaver Orientale (Plant) Rel Props:Reference:ISBN:9788172362461 - 4. Outgoing r'ship
FOUND_INto/from Papaver Somniferum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all