Pendulinin from plant Cocculus Pendulus
PubChem CID: 54612433
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| Compound Synonyms | NSC291861, NSC-291861, Pendulinin from plant Cocculus Pendulus |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CCC(CC3)CC3CCCC4CCC5CC6C(CCC7CCCC(CC(C1)C2)C76)CC5C43 |
| Np Classifier Class | Isoquinoline alkaloids |
| Deep Smiles | OcccCCN[C@@H]c6cc%10OccO6)cO)ccc6[C@H]CccccOcccC%22)ccc6O))))))))cc6)))))))NCC6))C))))))))))))))C.CO.O |
| Heavy Atom Count | 45.0 |
| Scaffold Graph Node Level | C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3CCC4OC5C(CCC6CCNC(C2)C65)OC4C31 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 964.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,14S)-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-9,20,25-triol, methanol, hydrate |
| Veber Rule | False |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Gsk 4 400 Rule | False |
| Molecular Formula | C35H38N2O8 |
| Scaffold Graph Node Bond Level | c1cc2cc(c1)Oc1ccc(cc1)CC1NCCc3ccc4c(c31)Oc1ccc3c(c1O4)C(C2)NCC3 |
| Inchi Key | RPESSPKYGBPBBL-WLKYSPGFSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | pendulinin |
| Esol Class | Poorly soluble |
| Functional Groups | CN(C)C, CO, O, cO, cOc |
| Compound Name | Pendulinin from plant Cocculus Pendulus |
| Exact Mass | 614.263 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 614.263 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 614.7 |
| Gi Absorption | False |
| Covalent Unit Count | 3.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C34H32N2O6.CH4O.H2O/c1-35-11-9-20-16-26(38)31-33-29(20)23(35)13-18-3-6-22(7-4-18)40-28-15-19(5-8-25(28)37)14-24-30-21(10-12-36(24)2)17-27(39)32(41-33)34(30)42-31, 1-2, /h3-8,15-17,23-24,37-39H,9-14H2,1-2H3, 2H,1H3, 1H2/t23-,24-, , /m0../s1 |
| Smiles | CN1CCC2=CC(=C3C4=C2[C@@H]1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)C[C@H]7C8=C(O3)C(=C(C=C8CCN7C)O)O4)O)O.CO.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:9788185042084