Pterygospermin
PubChem CID: 72201063
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Pterygospermin, ZY5W9G83WU, UNII-ZY5W9G83WU, 11054-42-5, O0BHN4MR9T, PTERYGOSPERMIN, CIS-, PTERYGOSPERMIN, TRANS-, T3W4Z653LU, DTXSID90911732, 3,10-Dibenzyl-1,8-dioxa-3,10-diazadispiro[3.2.3~7~.2~4~]dodeca-5,11-diene-2,9-dithione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 89.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2(CCC3(CC2)CC(C)C3CC2CCCCC2)C1CC1CCCCC1 |
| Deep Smiles | S=COCN4Ccccccc6))))))))C=CCC=C6))OC=S)N4Ccccccc6 |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | SC1OC2(CCC3(CC2)OC(S)N3CC2CCCCC2)N1CC1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 635.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,8-dibenzyl-3,10-dioxa-1,8-diazadispiro[3.2.37.24]dodeca-5,11-diene-2,9-dithione |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 4.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H18N2O2S2 |
| Scaffold Graph Node Bond Level | S=C1OC2(C=CC3(C=C2)OC(=S)N3Cc2ccccc2)N1Cc1ccccc1 |
| Inchi Key | OGWNPNIRZURLGD-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | pterygospermin |
| Esol Class | Moderately soluble |
| Functional Groups | CN1C(=S)OC12C=CC1(C=C2)OC(=S)N1C |
| Compound Name | Pterygospermin |
| Exact Mass | 406.081 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 406.081 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 406.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H18N2O2S2/c27-19-23(15-17-7-3-1-4-8-17)21(25-19)11-13-22(14-12-21)24(20(28)26-22)16-18-9-5-2-6-10-18/h1-14H,15-16H2 |
| Smiles | C1=CC=C(C=C1)CN2C(=S)OC23C=CC4(C=C3)N(C(=S)O4)CC5=CC=CC=C5 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Moringa Oleifera (Plant) Rel Props:Reference:ISBN:9788172361266; ISBN:9788172362461 - 2. Outgoing r'ship
FOUND_INto/from Moringa Pterygosperma (Plant) Rel Props:Reference:ISBN:9780387706375