Picrasidine T
PubChem CID: 13946337
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| Compound Synonyms | Picrasidine T, 113808-03-0, Picrasidine-T hydrochloride, 4-(8-hydroxy-4-methoxy-9H-pyrido[3,4-b]indol-1-yl)-7-methoxy-2,3,4,12-tetrahydro-1H-indolo[2,3-a]quinolizin-5-ium-11-ol, 9H-Pyrido[3,4-b]indole, 1H-indolo[2,3-a]quinolizin-5-ium deriv., (+/-)-Picrasidine T chloride, AKOS032962243, 9H-Pyrido[3,4-b]indole, 1H-indolo[2,3-a]quinolizin-5-ium deriv., ()-Picrasidine T chloride |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1C2CCCC1C1CCCC2C3CC4CCCCC4C3CCC21 |
| Np Classifier Class | Carboline alkaloids |
| Deep Smiles | COccnccc6cccccc6[nH]9))O))))))))CCCCc[n+]6ccOC))cc6[nH]cc5cccc6O |
| Heavy Atom Count | 36.0 |
| Classyfire Class | Harmala alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1C2CCNC1C1CCCC2C3NC4CCCCC4C3CCN21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 804.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-(8-hydroxy-4-methoxy-9H-pyrido[3,4-b]indol-1-yl)-7-methoxy-2,3,4,12-tetrahydro-1H-indolo[2,3-a]quinolizin-5-ium-11-ol |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 4.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H25N4O4+ |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)[nH]c1c(C3CCCc4c5[nH]c6ccccc6c5cc[n+]43)nccc12 |
| Inchi Key | UFGLDKPJSVKHMA-UHFFFAOYSA-O |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | picrasidine t |
| Esol Class | Poorly soluble |
| Functional Groups | cO, cOC, c[n+](c)C, c[nH]c, cnc |
| Compound Name | Picrasidine T |
| Exact Mass | 481.188 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 481.188 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 481.5 |
| 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/c1-35-20-12-29-27(28-22(20)14-6-3-11-19(34)25(14)31-28)17-9-5-8-16-26-23(21(36-2)13-32(16)17)15-7-4-10-18(33)24(15)30-26/h3-4,6-7,10-13,17H,5,8-9H2,1-2H3,(H3,29,31,33,34)/p+1 |
| Smiles | COC1=CN=C(C2=C1C3=C(N2)C(=CC=C3)O)C4CCCC5=[N+]4C=C(C6=C5NC7=C6C=CC=C7O)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 Javanica (Plant) Rel Props:Reference:ISBN:9788172362461; ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Picrasma Quassioides (Plant) Rel Props:Reference:ISBN:9788172362461