(14S)-25-methoxy-15,30-dimethyl-7,23,33-trioxa-15,30-diazaoctacyclo[19.9.3.23,6.18,12.114,18.024,32.027,31.022,34]heptatriaconta-3(37),4,6(36),8,10,12(35),18,20,22(34),24,26,31-dodecaene-9,20-diol
PubChem CID: 101422869
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 83.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CCC(CC3)CC3CCCC4CCC5CC6C(CCC7CCCC(CC(C1)C2)C76)CC5C43 |
| Np Classifier Class | Isoquinoline alkaloids |
| Deep Smiles | COcccCCNCc6cc%10OccO6)cO)ccc6[C@H]Ccccccc6)OccccC%24)cc6))))))))O))))))NCC6))C))))))))))))))C |
| Heavy Atom Count | 43.0 |
| Scaffold Graph Node Level | C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3CCC4OC5C(CCC6CCNC(C2)C65)OC4C31 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 978.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (14S)-25-methoxy-15,30-dimethyl-7,23,33-trioxa-15,30-diazaoctacyclo[19.9.3.23,6.18,12.114,18.024,32.027,31.022,34]heptatriaconta-3(37),4,6(36),8,10,12(35),18,20,22(34),24,26,31-dodecaene-9,20-diol |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 5.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C35H34N2O6 |
| Scaffold Graph Node Bond Level | c1cc2cc(c1)Oc1ccc(cc1)CC1NCCc3ccc4c(c31)Oc1ccc3c(c1O4)C(C2)NCC3 |
| Inchi Key | SAOOVIWEVMRLNC-BBMPLOMVSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | pendulinine |
| Esol Class | Poorly soluble |
| Functional Groups | CN(C)C, cO, cOC, cOc |
| Compound Name | (14S)-25-methoxy-15,30-dimethyl-7,23,33-trioxa-15,30-diazaoctacyclo[19.9.3.23,6.18,12.114,18.024,32.027,31.022,34]heptatriaconta-3(37),4,6(36),8,10,12(35),18,20,22(34),24,26,31-dodecaene-9,20-diol |
| Exact Mass | 578.242 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 578.242 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 578.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C35H34N2O6/c1-36-13-11-22-18-29(40-3)33-35-31(22)24(36)14-19-4-7-23(8-5-19)41-28-16-20(6-9-26(28)38)15-25-30-21(10-12-37(25)2)17-27(39)32(42-35)34(30)43-33/h4-9,16-18,24-25,38-39H,10-15H2,1-3H3/t24?,25-/m0/s1 |
| Smiles | CN1CCC2=CC(=C3C4=C2[C@@H]1CC5=CC(=C(C=C5)O)OC6=CC=C(CC7C8=C(O3)C(=C(C=C8CCN7C)OC)O4)C=C6)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Cocculus Pendulus (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042145