Loayvfvypwfisk-uhfffaoysa-
PubChem CID: 21637696
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| Compound Synonyms | CHEMBL3401865, LOAYVFVYPWFISK-UHFFFAOYSA-, InChI=1/C30H26N4O6/c1-37-19-9-5-7-15-23-21(39-3)13-31-27(29(23)33-25(15)19)17(35)11-12-18(36)28-30-24(22(40-4)14-32-28)16-8-6-10-20(38-2)26(16)34-30/h5-10,13-14,33-34H,11-12H2,1-4H3 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 128.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC(C)C1CCCC2C3CCCCC3CC12)C1CCCC2C3CCCCC3CC12 |
| Np Classifier Class | Carboline alkaloids |
| Deep Smiles | COccnccc6cccccc6[nH]9))OC)))))))))C=O)CCC=O)cncccc6[nH]cc5cccc6OC)))))))))))OC |
| Heavy Atom Count | 40.0 |
| Classyfire Class | Harmala alkaloids |
| Scaffold Graph Node Level | OC(CCC(O)C1NCCC2C3CCCCC3NC21)C1NCCC2C3CCCCC3NC21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 851.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,4-bis(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)butane-1,4-dione |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 4.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H26N4O6 |
| Scaffold Graph Node Bond Level | O=C(CCC(=O)c1nccc2c1[nH]c1ccccc12)c1nccc2c1[nH]c1ccccc12 |
| Inchi Key | LOAYVFVYPWFISK-UHFFFAOYSA-N |
| Silicos It Class | Insoluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | picrasidine r |
| Esol Class | Moderately soluble |
| Functional Groups | cC(C)=O, cOC, c[nH]c, cnc |
| Compound Name | Loayvfvypwfisk-uhfffaoysa- |
| Exact Mass | 538.185 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 538.185 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 538.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C30H26N4O6/c1-37-19-9-5-7-15-23-21(39-3)13-31-27(29(23)33-25(15)19)17(35)11-12-18(36)28-30-24(22(40-4)14-32-28)16-8-6-10-20(38-2)26(16)34-30/h5-10,13-14,33-34H,11-12H2,1-4H3 |
| Smiles | COC1=CC=CC2=C1NC3=C2C(=CN=C3C(=O)CCC(=O)C4=NC=C(C5=C4NC6=C5C=CC=C6OC)OC)OC |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Picrasma Quassioides (Plant) Rel Props:Reference:ISBN:9788172362461