4-hydroxy-3-[4-[[(5S)-11-methoxy-6,19-dimethyl-20-oxo-2,13-dioxa-6,19-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3,9,11,15,21-hexaen-5-yl]methyl]phenoxy]benzaldehyde
PubChem CID: 101428301
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 97.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CC3CC4CCC5CCCC(CC6CCC(CC7CCCCC7)CC6)C5C4CC3CC12 |
| Np Classifier Class | Isoquinoline alkaloids |
| Deep Smiles | O=Ccccccc6)Occcccc6))C[C@@H]NC)CCcc6cOcccccc6Oc%10cc%14)OC)))))))CCNC6=O))C)))))))))))))))))))))))O |
| Heavy Atom Count | 44.0 |
| Classyfire Class | Isoquinolines and derivatives |
| Scaffold Graph Node Level | OC1NCCC2CC3OC4CCC5CCNC(CC6CCC(OC7CCCCC7)CC6)C5C4OC3CC21 |
| Classyfire Subclass | Benzylisoquinolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 4-hydroxy-3-[4-[[(5S)-11-methoxy-6,19-dimethyl-20-oxo-2,13-dioxa-6,19-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3,9,11,15,21-hexaen-5-yl]methyl]phenoxy]benzaldehyde |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 5.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C35H32N2O7 |
| Scaffold Graph Node Bond Level | O=C1NCCc2cc3c(cc21)Oc1c(ccc2c1C(Cc1ccc(Oc4ccccc4)cc1)NCC2)O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WUUQNVFSQHFGSF-SANMLTNESA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.2571428571428571 |
| Logs | -4.755 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.968 |
| Synonyms | punjabine |
| Esol Class | Poorly soluble |
| Functional Groups | CN(C)C, cC(=O)N(C)C, cC=O, cO, cOC, cOc |
| Compound Name | 4-hydroxy-3-[4-[[(5S)-11-methoxy-6,19-dimethyl-20-oxo-2,13-dioxa-6,19-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3,9,11,15,21-hexaen-5-yl]methyl]phenoxy]benzaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 592.221 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 592.221 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 592.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -6.684653963636365 |
| Inchi | InChI=1S/C35H32N2O7/c1-36-12-11-23-17-31(41-3)33-34(44-30-18-25-22(16-29(30)43-33)10-13-37(2)35(25)40)32(23)26(36)14-20-4-7-24(8-5-20)42-28-15-21(19-38)6-9-27(28)39/h4-9,15-19,26,39H,10-14H2,1-3H3/t26-/m0/s1 |
| Smiles | CN1CCC2=CC(=C3C(=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C=O)O)OC6=C(O3)C=C7CCN(C(=O)C7=C6)C)OC |
| Nring | 8.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Tyrosine alkaloids |
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FOUND_INto/from Cocculus Pendulus (Plant) Rel Props:Reference:ISBN:9788172362133; ISBN:9788185042145