Igwhgimymcusqi-uhfffaoysa-
PubChem CID: 15341457
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| Compound Synonyms | IGWHGIMYMCUSQI-UHFFFAOYSA-, InChI=1/C28H24N4O4/c1-35-21-12-29-20(25-23(21)16-7-3-5-9-18(16)31-25)11-15(14-33)28(34)27-26-24(22(36-2)13-30-27)17-8-4-6-10-19(17)32-26/h3-10,12-13,15,31-33H,11,14H2,1-2H3 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCC2C3CCCCC3CC12)C1CCCC2C3CCCCC3CC12 |
| Np Classifier Class | Carboline alkaloids |
| Deep Smiles | OCCC=O)cncccc6[nH]cc5cccc6)))))))))OC)))))))Ccncccc6[nH]cc5cccc6)))))))))OC |
| Heavy Atom Count | 36.0 |
| Classyfire Class | Harmala alkaloids |
| Scaffold Graph Node Level | OC(CCC1NCCC2C3CCCCC3NC12)C1NCCC2C3CCCCC3NC21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 785.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(hydroxymethyl)-1,3-bis(4-methoxy-9H-pyrido[3,4-b]indol-1-yl)propan-1-one |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H24N4O4 |
| Scaffold Graph Node Bond Level | O=C(CCc1nccc2c1[nH]c1ccccc12)c1nccc2c1[nH]c1ccccc12 |
| Inchi Key | IGWHGIMYMCUSQI-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | picrasidine h |
| Esol Class | Moderately soluble |
| Functional Groups | CO, cC(C)=O, cOC, c[nH]c, cnc |
| Compound Name | Igwhgimymcusqi-uhfffaoysa- |
| Exact Mass | 480.18 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 480.18 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 480.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C28H24N4O4/c1-35-21-12-29-20(25-23(21)16-7-3-5-9-18(16)31-25)11-15(14-33)28(34)27-26-24(22(36-2)13-30-27)17-8-4-6-10-19(17)32-26/h3-10,12-13,15,31-33H,11,14H2,1-2H3 |
| Smiles | COC1=CN=C(C2=C1C3=CC=CC=C3N2)CC(CO)C(=O)C4=NC=C(C5=C4NC6=CC=CC=C65)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